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2-(3-Hydroxy-phenyl)-1-oxa-7-aza-sp
2-(3-Hydroxy-phenyl)-1-oxa-7-aza-sp
ID: BP-11815
Supplier:BroadPharm

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SMILES:C(=O)(N1CC2(OC(c3cc(O)ccc3)CC2)CCC1)OC(C)(C)C	
FORMULA: C19H27NO4
MASS: 333.4220
EXACT MASS: 333.1940083
INTERATOMIC DISTANCES

              C   1      N   2      O   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6010     0.0000 
   O   3    2.0365     1.6056     0.0000 
   C   4    1.4379     1.0399     0.5992     0.0000 
   O   5    0.6010     1.0416     2.6037     2.0103     0.0000 
   C   6    2.3120     1.9996     0.6007     0.9707     2.9086     0.0000 
   C   7    0.8500     0.6011     1.1975     0.6000     1.4392     1.4722 
   C   8    2.9087     2.5865     1.0665     1.5490     3.5055     0.5969 
   O   9    0.6000     1.0398     2.0414     1.4705     1.0398     2.1588 
   C  10    3.2375     3.0005     1.6026     1.9949     3.8382     1.0351 
   C  11    1.1096     1.6281     3.1461     2.5473     0.5994     3.3974 
   C  12    1.9995     1.8367     0.9718     0.9708     2.5981     0.6011 
   C  13    1.4030     1.2513     0.9706     0.5986     2.0034     0.9723 
   C  14    3.8316     3.5752     2.1042     2.5534     4.4326     1.5829 
   C  15    1.1608     0.6010     1.6277     1.2021     1.4391     2.1463 
   O  16    4.2142     4.0188     2.6304     3.0265     4.8111     2.0702 
   C  17    1.7468     1.2000     0.6542     0.6011     2.2416     1.2443 
   C  18    3.2602     2.8535     1.2480     1.8307     3.8403     1.0352 
   C  19    1.6408     1.0398     1.2547     1.0417     2.0102     1.8389 
   C  20    3.8539     3.4556     1.8503     2.4297     4.4376     1.5847 
   C  21    1.4494     2.0360     3.4179     2.8250     1.1084     3.5762 
   C  22    0.8076     1.4068     2.7546     2.1610     0.6655     2.9297 
   C  23    1.5488     1.9547     3.5452     2.9559     0.9510     3.8594 
   C  24    4.1077     3.7754     2.2033     2.7356     4.7048     1.7962 

              C   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0687     0.0000 
   O   9    0.9041     2.7359     0.0000 
   C  10    2.4361     0.5992     2.9650     0.0000 
   C  11    1.9555     3.9910     1.3290     4.2732     0.0000 
   C  12    1.2420     1.0683     1.7184     1.2506     3.0227     0.0000 
   C  13    0.6507     1.5515     1.1868     1.8351     2.4512     0.6018 
   C  14    3.0216     1.0385     3.5632     0.5986     4.8717     1.8491 
   C  15    1.0417     2.6874     1.6408     3.1810     2.0360     2.1464 
   O  16    3.4416     1.5826     3.8813     1.0351     5.2078     2.2157 
   C  17    1.0399     1.7116     1.9419     2.2568     2.8250     1.4743 
   C  18    2.4107     0.5991     3.1748     1.0390     4.3655     1.6040 
   C  19    1.2021     2.3113     2.0093     2.8572     2.6096     2.0017 
   C  20    3.0039     1.0390     3.7427     1.1993     4.9561     2.1066 
   C  21    2.2261     4.1535     1.4180     4.3590     0.6010     3.1239 
   C  22    1.5621     3.5134     0.7856     3.7503     0.5975     2.5040 
   C  23    2.3901     4.4563     1.8852     4.7795     0.5975     3.5336 
   C  24    3.2678     1.1993     3.9132     1.0390     5.1860     2.2047 

              C  13      C  14      C  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.4306     0.0000 
   C  15    1.6265     3.7184     0.0000 
   O  16    2.8164     0.5950     4.2159     0.0000 
   C  17    1.1982     2.7499     1.0398     3.2834     0.0000 
   C  18    1.9958     1.2023     2.8313     1.7973     1.7952     0.0000 
   C  19    1.6064     3.3491     0.6000     3.8844     0.6010     2.3572 
   C  20    2.5569     1.0407     3.4265     1.5837     2.3877     0.6024 
   C  21    2.6046     4.9542     2.5223     5.2301     3.1930     4.5869 
   C  22    1.9619     4.3483     1.9367     4.6572     2.5375     3.9318 
   C  23    2.9450     5.3757     2.2264     5.7389     3.1418     4.7866 
   C  24    2.7382     0.6026     3.8258     1.0370     2.8043     1.0409 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.9361     0.0000 
   C  21    3.0638     5.1593     0.0000 
   C  22    2.4456     4.5091     0.6641     0.0000 
   C  23    2.8252     5.3852     1.0375     1.1926     0.0000 
   C  24    3.3826     0.5991     5.3261     4.6960     5.6556     0.0000 




ATOMIC CHARGES
   C   1    0.4047139492
   N   2   -0.2436194681
   O   3   -0.3549413716
   C   4    0.1114961822
   O   5   -0.4417874287
   C   6    0.1374498434
   C   7    0.1237302155
   C   8    0.0077053650
   O   9   -0.2261960164
   C  10    0.0400872254
   C  11    0.1378299108
   C  12    0.0366032053
   C  13    0.0317885870
   C  14    0.1955072138
   C  15    0.0968981962
   O  16   -0.2865798470
   C  17    0.0306981839
   C  18   -0.0017394217
   C  19    0.0240861635
   C  20    0.0030352968
   C  21    0.0437415187
   C  22    0.0437415187
   C  23    0.0437415187
   C  24    0.0420094596


BOND ANGLES
   2    1    5  Nam   C2   O3    120.113
   2    1    9  Nam   C2   O2    119.944
   5    1    9   O3   C2   O2    119.944
   1    2    7   C2  Nam   C3     89.995
   1    2   15   C2  Nam   C3    149.887
   7    2   15   C3  Nam   C3    120.118
   4    3    6   C3   O3   C3    107.999
   3    4    7   O3   C3   C3    174.013
   3    4   13   O3   C3   C3    108.257
   3    4   17   O3   C3   C3     66.049
   7    4   13   C3   C3   C3     65.756
   7    4   17   C3   C3   C3    119.939
  13    4   17   C3   C3   C3    174.306
   1    5   11   C2   O3   C3    135.148
   3    6    8   O3   C3  Car    125.888
   3    6   12   O3   C3   C3    107.927
   8    6   12  Car   C3   C3    126.185
   2    7    4  Nam   C3   C3    119.939
   6    8   10   C3  Car  Car    119.864
   6    8   18   C3  Car  Car    119.894
  10    8   18  Car  Car  Car    120.242
   8   10   14  Car  Car  Car    120.232
   5   11   21   O3   C3   C3    134.852
   5   11   22   O3   C3   C3     67.559
   5   11   23   O3   C3   C3    105.232
  21   11   22   C3   C3   C3     67.293
  21   11   23   C3   C3   C3    119.917
  22   11   23   C3   C3   C3    172.790
   6   12   13   C3   C3   C3    107.863
   4   13   12   C3   C3   C3    107.954
  10   14   16  Car  Car   O3    120.274
  10   14   24  Car  Car  Car    119.755
  16   14   24   O3  Car  Car    119.971
   2   15   19  Nam   C3   C3    119.944
   4   17   19   C3   C3   C3    120.118
   8   18   20  Car  Car  Car    119.691
  15   19   17   C3   C3   C3    119.944
  18   20   24  Car  Car  Car    120.069
  14   24   20  Car  Car  Car    120.012


TORSION ANGLES
   7    2    1    5    179.974
   7    2    1    9      0.026
  15    2    1    5      0.026
  15    2    1    9    179.974
   6    3    4    7      0.026
   6    3    4   13      0.026
   6    3    4   17    179.974
   3    4    7    2    179.974
  13    4    7    2    179.974
  17    4    7    2      0.026
  11    5    1    2    179.974
  11    5    1    9      0.026
   8    6    3    4    179.974
  12    6    3    4      0.026
   4    7    2    1    179.974
   4    7    2   15      0.026
  10    8    6    3    179.974
  10    8    6   12      0.026
  18    8    6    3      0.026
  18    8    6   12    179.974
  14   10    8    6    179.974
  14   10    8   18      0.026
  21   11    5    1      0.026
  22   11    5    1      0.026
  23   11    5    1    179.974
   6   12   13    4      0.026
  12   13    4    3      0.026
  12   13    4    7    179.974
  12   13    4   17      0.026
  16   14   10    8    179.974
  24   14   10    8      0.026
  19   15    2    1    179.974
  19   15    2    7      0.026
  19   17    4    3    179.974
  19   17    4    7      0.026
  19   17    4   13    179.974
  20   18    8    6    179.974
  20   18    8   10      0.026
  17   19   15    2      0.026
  24   20   18    8      0.026
  14   24   20   18      0.026
  15   19   17    4      0.026
   3    6   12   13      0.026
   8    6   12   13    179.974
  20   24   14   10      0.026
  20   24   14   16    179.974


CHIRAL ATOMS
  20   24   14   16    179.974
  20   24   14   16    179.974