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7-benzyloxy-4-chloro-6-methoxy-quinazoline
7-benzyloxy-4-chloro-6-methoxy-quinazoline ID: AN-2283
CAS:162364-72-9
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1ncnc2c1cc(OC)c(OCc1ccccc1)c2	10661998
FORMULA: C16H13ClN2O2
MASS: 300.7396
EXACT MASS: 300.0665553
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      N   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    4.6176     0.0000 
   O   3    3.6309     2.0000     0.0000 
   N   4    3.0693     3.4922     4.0415     0.0000 
   N   5    1.7702     4.6536     4.4241     1.8002     0.0000 
   C   6    3.6413     1.0000     1.7320     2.6799     3.6767     0.0000 
   C   7    1.7702     3.0000     2.6458     1.7761     1.8001     2.0000 
   C   8    2.6838     2.6458     3.0000     1.0416     2.0693     1.7321 
   C   9    3.0315     1.7320     1.0000     3.0416     3.5322     1.0000 
   C  10    3.5022     1.7320     2.6457     1.7603     3.0694     1.0000 
   C  11    2.0316     2.6457     1.7320     2.6903     2.7088     1.7320 
   C  12    5.3283     1.0000     3.0000     3.6230     5.0693     1.7320 
   C  13    6.2813     1.7321     3.6056     4.5978     6.0694     2.6458 
   C  14    1.0000     4.0415     3.4922     2.0694     1.0417     3.0416 
   C  15    7.0373     2.6458     4.5826     5.0071     6.6241     3.4641 
   C  16    6.5915     2.0000     3.4641     5.3125     6.6283     3.0000 
   C  17    7.9741     3.4641     5.2915     6.0070     7.6169     4.3589 
   C  18    7.5836     3.0000     4.3589     6.2639     7.6205     4.0000 
   C  19    8.2207     3.6056     5.1962     6.5702     8.0693     4.5826 
   C  20    2.7152     4.4241     4.6536     1.0417     1.0416     3.5322 
   C  21    3.4806     3.0000     1.0000     4.6264     4.6402     2.6457 
   H  22    4.0513     1.8396     3.1407     1.8548     3.4192     1.4158 
   H  23    1.7969     3.1407     1.8396     3.1851     2.8838     2.2901 
   H  24    4.8638     1.0812     2.9561     3.0063     4.4909     1.4155 
   H  25    5.6569     1.5967     3.5889     3.6269     5.2110     2.1829 
   H  26    6.9765     2.8292     4.8212     4.7226     6.4111     3.5191 
   H  27    6.2313     1.7733     2.9436     5.2355     6.4181     2.7431 
   H  28    8.4530     4.0131     5.8809     6.3361     8.0004     4.8708 
   H  29    7.8493     3.3533     4.4726     6.7269     8.0060     4.3433 
   H  30    8.8274     4.2100     5.7415     7.1847     8.6893     5.1927 
   H  31    3.2148     4.9366     5.2633     1.4559     1.4558     4.0814 
   H  32    4.1005     3.0634     1.1766     5.1106     5.2316     2.9083 
   H  33    3.5293     3.6200     1.6200     5.0548     4.8734     3.2380 
   H  34    2.8606     3.0634     1.1766     4.1783     4.0573     2.5121 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7321     2.0000     0.0000 
   C  10    1.7321     1.0001     1.7320     0.0000 
   C  11    1.0001     1.7321     1.0000     2.0000     0.0000 
   C  12    3.6056     3.0000     2.6457     2.0000     3.4641     0.0000 
   C  13    4.5827     4.0001     3.4641     3.0000     4.3589     1.0001 
   C  14    1.0416     1.7761     2.6799     2.6903     1.7603     4.6264 
   C  15    5.2916     4.5827     4.3589     3.6056     5.1962     1.7321 
   C  16    5.0001     4.5826     3.6056     3.6055     4.5826     1.7321 
   C  17    6.2450     5.5678     5.1962     4.5826     6.0828     2.6458 
   C  18    6.0000     5.5678     4.5826     4.5826     5.5677     2.6458 
   C  19    6.5575     6.0000     5.2915     5.0000     6.2450     3.0000 
   C  20    2.0693     1.8001     3.6767     2.7088     3.0694     4.6402 
   C  21    3.0000     3.6056     1.7320     3.4641     2.0000     4.0000 
   H  22    2.2901     1.4158     2.2901     0.6200     2.6200     1.7732 
   H  23    1.4158     2.2901     1.4158     2.6200     0.6200     4.0130 
   H  24    3.1102     2.4267     2.4059     1.4331     3.1021     0.6200 
   H  25    3.8982     3.1671     3.1512     2.1943     3.8917     0.6200 
   H  26    5.2100     4.4187     4.4726     3.4849     5.2330     1.8397 
   H  27    4.7207     4.4187     3.2069     3.4849     4.2029     1.8397 
   H  28    6.7056     5.9770     5.7415     5.0104     6.6018     3.1408 
   H  29    6.3328     5.9770     4.8212     5.0104     5.8193     3.1408 
   H  30    7.1725     6.6200     5.8808     5.6199     6.8428     3.6200 
   H  31    2.6893     2.3593     4.2806     3.2062     3.6893     5.0700 
   H  32    3.5505     4.0751     2.1114     3.8121     2.5558     4.0478 
   H  33    3.3533     4.0601     2.2901     4.0130     2.3715     4.6200 
   H  34    2.4825     3.1879     1.5200     3.1995     1.4955     4.0478 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.6113     0.0000 
   C  15    1.0000     6.2894     0.0000 
   C  16    1.0000     6.0416     1.7320     0.0000 
   C  17    1.7320     7.2553     1.0000     2.0000     0.0000 
   C  18    1.7320     7.0415     2.0000     1.0000     1.7320     0.0000 
   C  19    2.0000     7.5929     1.7320     1.7320     1.0000     1.0000 
   C  20    5.6240     1.8002     6.0488     6.3061     7.0487     7.2708 
   C  21    4.5826     3.6230     5.5678     4.3589     6.2450     5.1962 
   H  22    2.7431     3.1851     3.2069     3.4849     4.2029     4.4186 
   H  23    4.8708     1.8548     5.7415     5.0104     6.6018     5.9770 
   H  24    1.5969     4.1073     2.1830     2.3452     3.1513     3.2657 
   H  25    1.0813     4.8830     1.4156     2.0295     2.4059     2.8113 
   H  26    1.4158     6.1702     0.6201     2.2901     1.4158     2.6200 
   H  27    1.4158     5.7552     2.2901     0.6200     2.6200     1.4158 
   H  28    2.2901     7.6985     1.4158     2.6200     0.6200     2.2901 
   H  29    2.2900     7.3699     2.6199     1.4157     2.2900     0.6200 
   H  30    2.6199     8.2090     2.2900     2.2900     1.4157     1.4158 
   H  31    6.0347     2.3594     6.3837     6.7673     7.3800     7.7142 
   H  32    4.5067     4.2238     5.5055     4.1517     6.1022     4.9156 
   H  33    5.1927     3.8350     6.1810     4.9340     6.8428     5.7415 
   H  34    4.7390     3.0299     5.6972     4.6403     6.4446     5.5323 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    7.6041     0.0000 
   C  21    6.0828     5.0693     0.0000 
   H  22    4.7206     2.8838     4.0130     0.0000 
   H  23    6.7055     3.4192     1.7732     3.2400     0.0000 
   H  24    3.5889     4.0282     3.9399     1.1540     3.6870     0.0000 
   H  25    2.9561     4.6663     4.5875     1.7992     4.4690     0.7971 
   H  26    2.2901     5.7589     5.8193     3.0074     5.8080     2.1356 
   H  27    2.2901     6.1901     3.7980     3.4724     4.5826     2.3981 
   H  28    1.4158     7.3745     6.8428     4.5826     7.1371     3.5956 
   H  29    1.4158     7.7158     5.2330     4.9003     6.1809     3.7574 
   H  30    0.6200     8.2199     6.6018     5.3370     7.2920     4.2080 
   H  31    7.9902     0.6200     5.6893     3.2971     4.0334     4.4511 
   H  32    5.8449     5.6157     0.6200     4.3170     2.3825     4.0822 
   H  33    6.6486     5.4044     0.6200     4.5801     2.0000     4.5534 
   H  34    6.3723     4.5419     0.6200     3.7869     1.1751     3.8923 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.3414     0.0000 
   H  27    2.2860     2.8059     0.0000 
   H  28    2.8161     1.6200     3.2400     0.0000 
   H  29    3.3699     3.2400     1.6199     2.8059     0.0000 
   H  30    3.5650     2.8059     2.8059     1.6199     1.6200     0.0000 
   H  31    5.0356     6.0466     6.6883     7.6666     8.1821     8.6005 
   H  32    4.6575     5.8173     3.5583     6.7128     4.8869     6.3310 
   H  33    5.2069     6.4384     4.3589     7.4443     5.7415     7.1535 
   H  34    4.6007     5.8870     4.1179     7.0254     5.6264     6.9178 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    6.2346     0.0000 
   H  33    6.0220     0.8768     0.0000 
   H  34    5.1608     1.2400     0.8768     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0612696693
   O   2   -0.4836497805
   O   3   -0.4914299173
   N   4   -0.2351999421
   N   5   -0.2233514393
   C   6    0.1644259868
   C   7    0.0409058744
   C   8    0.0792959418
   C   9    0.1622981344
   C  10    0.0098384424
   C  11   -0.0042261162
   C  12    0.1148087669
   C  13   -0.0103989327
   C  14    0.1401945171
   C  15   -0.0553591290
   C  16   -0.0553591290
   C  17   -0.0613951828
   C  18   -0.0613951828
   C  19   -0.0617390150
   C  20    0.1182700927
   C  21    0.0789625160
   H  22    0.0676774762
   H  23    0.0662732711
   H  24    0.0747676096
   H  25    0.0747676096
   H  26    0.0621358976
   H  27    0.0621358976
   H  28    0.0617677771
   H  29    0.0617677771
   H  30    0.0617583660
   H  31    0.1047351331
   H  32    0.0659954495
   H  33    0.0659954495
   H  34    0.0659954495


BOND ANGLES
   6    2   12  Car   O3   C3    120.001
   9    3   21  Car   O3   C3    120.001
   8    4   20  Car  Nar  Car    119.554
  14    5   20  Car  Nar  Car    119.560
   2    6    9   O3  Car  Car    120.001
   2    6   10   O3  Car  Car    119.999
   9    6   10  Car  Car  Car    120.001
   8    7   11  Car  Car  Car    119.998
   8    7   14  Car  Car  Car    120.886
  11    7   14  Car  Car  Car    119.116
   4    8    7  Nar  Car  Car    120.886
   4    8   10  Nar  Car  Car    119.116
   7    8   10  Car  Car  Car    119.998
   3    9    6   O3  Car  Car    120.001
   3    9   11   O3  Car  Car    119.999
   6    9   11  Car  Car  Car    120.001
   6   10    8  Car  Car  Car    120.001
   6   10   22  Car  Car   HC    120.001
   8   10   22  Car  Car   HC    119.998
   7   11    9  Car  Car  Car    120.001
   7   11   23  Car  Car   HC    119.998
   9   11   23  Car  Car   HC    120.001
   2   12   13   O3   C3  Car    119.998
   2   12   24   O3   C3   HC     79.997
   2   12   25   O3   C3   HC    160.004
  13   12   24  Car   C3   HC    160.005
  13   12   25  Car   C3   HC     79.998
  24   12   25   HC   C3   HC     80.007
  12   13   15   C3  Car  Car    119.998
  12   13   16   C3  Car  Car    120.001
  15   13   16  Car  Car  Car    120.001
   1   14    5   Cl  Car  Nar    120.225
   1   14    7   Cl  Car  Car    120.222
   5   14    7  Nar  Car  Car    119.554
  13   15   17  Car  Car  Car    120.001
  13   15   26  Car  Car   HC    119.997
  17   15   26  Car  Car   HC    120.002
  13   16   18  Car  Car  Car    119.999
  13   16   27  Car  Car   HC    120.001
  18   16   27  Car  Car   HC    120.001
  15   17   19  Car  Car  Car    119.999
  15   17   28  Car  Car   HC    120.001
  19   17   28  Car  Car   HC    120.001
  16   18   19  Car  Car  Car    120.001
  16   18   29  Car  Car   HC    119.998
  19   18   29  Car  Car   HC    120.002
  17   19   18  Car  Car  Car    120.001
  17   19   30  Car  Car   HC    119.998
  18   19   30  Car  Car   HC    120.002
   4   20    5  Nar  Car  Nar    119.560
   4   20   31  Nar  Car   HC    120.215
   5   20   31  Nar  Car   HC    120.225
   3   21   32   O3   C3   HC     90.000
   3   21   33   O3   C3   HC    179.974
   3   21   34   O3   C3   HC     90.000
  32   21   33   HC   C3   HC     90.000
  32   21   34   HC   C3   HC    179.974
  33   21   34   HC   C3   HC     90.000


TORSION ANGLES
  12    2    6    9    179.974
  12    2    6   10      0.026
   6    2   12   13    179.974
   6    2   12   24      0.026
   6    2   12   25      0.026
  21    3    9    6    179.974
  21    3    9   11      0.026
   9    3   21   32    179.974
   9    3   21   33    180.000
   9    3   21   34      0.026
  20    4    8    7      0.026
  20    4    8   10    179.974
   8    4   20    5      0.026
   8    4   20   31    179.974
  20    5   14    1    179.974
  20    5   14    7      0.026
  14    5   20    4      0.026
  14    5   20   31    179.974
   2    6    9    3      0.026
   2    6    9   11    179.974
  10    6    9    3    179.974
  10    6    9   11      0.026
   2    6   10    8    179.974
   2    6   10   22      0.026
   9    6   10    8      0.026
   9    6   10   22    179.974
  11    7    8    4    179.974
  11    7    8   10      0.026
  14    7    8    4      0.026
  14    7    8   10    179.974
   8    7   11    9      0.026
   8    7   11   23    179.974
  14    7   11    9    179.974
  14    7   11   23      0.026
   8    7   14    1    179.974
   8    7   14    5      0.026
  11    7   14    1      0.026
  11    7   14    5    179.974
   4    8   10    6    179.974
   4    8   10   22      0.026
   7    8   10    6      0.026
   7    8   10   22    179.974
   3    9   11    7    179.974
   3    9   11   23      0.026
   6    9   11    7      0.026
   6    9   11   23    179.974
   2   12   13   15    179.974
   2   12   13   16      0.026
  24   12   13   15      0.026
  24   12   13   16    179.974
  25   12   13   15      0.026
  25   12   13   16    179.974
  12   13   15   17    179.974
  12   13   15   26      0.026
  16   13   15   17      0.026
  16   13   15   26    179.974
  12   13   16   18    179.974
  12   13   16   27      0.026
  15   13   16   18      0.026
  15   13   16   27    179.974
  13   15   17   19      0.026
  13   15   17   28    179.974
  26   15   17   19    179.974
  26   15   17   28      0.026
  13   16   18   19      0.026
  13   16   18   29    179.974
  27   16   18   19    179.974
  27   16   18   29      0.026
  15   17   19   18      0.026
  15   17   19   30    179.974
  28   17   19   18    179.974
  28   17   19   30      0.026
  16   18   19   17      0.026
  16   18   19   30    179.974
  29   18   19   17    179.974
  29   18   19   30      0.026