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2-(4-Hydroxy-phenyl)-1-oxa-7-aza-sp
2-(4-Hydroxy-phenyl)-1-oxa-7-aza-sp
ID: BP-11814
Supplier:BroadPharm

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SMILES:C(=O)(N1CC2(OC(c3ccc(cc3)O)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     1.0398     0.5992     0.0000 
   O   5    0.6010     1.0416     2.6037     2.0102     0.0000 
   C   6    2.3120     1.9995     0.6007     0.9707     2.9086     0.0000 
   C   7    0.8500     0.6010     1.1975     0.6000     1.4391     1.4722 
   O   8    0.6000     1.0398     2.0414     1.4705     1.0398     2.1588 
   C   9    2.9087     2.5865     1.0666     1.5491     3.5055     0.5969 
   C  10    1.1091     1.6285     3.1455     2.5467     0.6004     3.3961 
   C  11    1.9994     1.8366     0.9718     0.9708     2.5980     0.6011 
   C  12    3.2396     3.0032     1.6063     1.9980     3.8404     1.0385 
   C  13    3.2612     2.8551     1.2496     1.8319     3.8415     1.0348 
   C  14    1.4053     1.2548     0.9727     0.6024     2.0056     0.9719 
   C  15    4.1094     3.7775     2.2058     2.7377     4.7065     1.7980 
   C  16    1.1579     0.5975     1.6249     1.1985     1.4377     2.1430 
   C  17    3.8539     3.4556     1.8503     2.4298     4.4376     1.5847 
   C  18    3.8316     3.5752     2.1043     2.5535     4.4326     1.5829 
   O  19    4.7063     4.3713     2.7909     3.3316     5.3035     2.3949 
   C  20    1.7468     1.2000     0.6541     0.6010     2.2416     1.2442 
   C  21    1.6388     1.0378     1.2510     1.0375     2.0092     1.8350 
   C  22    0.8093     1.4087     2.7547     2.1612     0.6693     2.9289 
   C  23    1.5488     1.9547     3.5452     2.9559     0.9510     3.8594 
   C  24    1.4494     2.0360     3.4179     2.8250     1.1084     3.5762 

              C   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.9042     0.0000 
   C   9    2.0687     2.7359     0.0000 
   C  10    1.9547     1.3267     3.9898     0.0000 
   C  11    1.2420     1.7184     1.0683     3.0208     0.0000 
   C  12    2.4386     2.9665     0.6032     4.2732     1.2524     0.0000 
   C  13    2.4116     3.1750     0.5967     4.3655     1.6029     1.0390 
   C  14    0.6542     1.1873     1.5506     2.4512     0.5989     1.8351 
   C  15    3.2696     3.9143     1.2011     5.1860     2.2055     1.0390 
   C  16    1.0375     1.6373     2.6845     2.0360     2.1425     3.1810 
   C  17    3.0039     3.7427     1.0390     4.9551     2.1066     1.2017 
   C  18    3.0216     3.5632     1.0385     4.8699     1.8491     0.5969 
   O  19    3.8665     4.5049     1.7980     5.7816     2.7912     1.5848 
   C  20    1.0398     1.9419     1.7116     2.8252     1.4742     2.2604 
   C  21    1.1985     2.0064     2.3079     2.6096     1.9975     2.8572 
   C  22    1.5624     0.7842     3.5125     0.5975     2.5026     3.7503 
   C  23    2.3900     1.8852     4.4563     0.6010     3.5336     4.7815 
   C  24    2.2261     1.4180     4.1535     0.5975     3.1239     4.3602 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.9958     0.0000 
   C  15    1.0410     2.7382     0.0000 
   C  16    2.8313     1.6265     3.8259     0.0000 
   C  17    0.6008     2.5565     0.6032     3.4243     0.0000 
   C  18    1.1982     2.4286     0.6001     3.7153     1.0407     0.0000 
   O  19    1.5860     3.3324     0.5970     4.4043     1.0385     1.0391 
   C  20    1.7976     1.2019     2.8071     1.0378     2.3877     2.7499 
   C  21    2.3572     1.6064     3.3826     0.6000     2.9335     3.3457 
   C  22    3.9318     1.9619     4.6960     1.9367     4.5085     4.3468 
   C  23    4.7878     2.9470     5.6573     2.2261     5.3852     5.3757 
   C  24    4.5872     2.6052     5.3271     2.5203     5.1593     4.9542 

              O  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   O  19    0.0000 
   C  20    3.3776     0.0000 
   C  21    3.9431     0.5975     0.0000 
   C  22    5.2876     2.5386     2.4456     0.0000 
   C  23    6.2542     3.1418     2.8250     1.1960     0.0000 
   C  24    5.9150     3.1930     3.0622     0.6638     1.0375     0.0000 




ATOMIC CHARGES
   C   1    0.4047139492
   N   2   -0.2436194681
   O   3   -0.3549427161
   C   4    0.1114961751
   O   5   -0.4417874287
   C   6    0.1373521915
   C   7    0.1237302155
   O   8   -0.2261960164
   C   9    0.0047299025
   C  10    0.1378299108
   C  11    0.0366018576
   C  12    0.0013375226
   C  13    0.0013375226
   C  14    0.0317885815
   C  15    0.1957272155
   C  16    0.0968981962
   C  17    0.0417819817
   C  18    0.0417819817
   O  19   -0.2865704780
   C  20    0.0306981839
   C  21    0.0240861635
   C  22    0.0437415187
   C  23    0.0437415187
   C  24    0.0437415187


BOND ANGLES
   2    1    5  Nam   C2   O3    120.113
   2    1    8  Nam   C2   O2    119.944
   5    1    8   O3   C2   O2    119.944
   1    2    7   C2  Nam   C3     90.000
   1    2   16   C2  Nam   C3    150.083
   7    2   16   C3  Nam   C3    119.917
   4    3    6   C3   O3   C3    107.999
   3    4    7   O3   C3   C3    174.013
   3    4   14   O3   C3   C3    108.093
   3    4   20   O3   C3   C3     66.044
   7    4   14   C3   C3   C3     65.920
   7    4   20   C3   C3   C3    119.944
  14    4   20   C3   C3   C3    174.137
   1    5   10   C2   O3   C3    134.770
   3    6    9   O3   C3  Car    125.897
   3    6   11   O3   C3   C3    107.927
   9    6   11  Car   C3   C3    126.176
   2    7    4  Nam   C3   C3    119.944
   6    9   12   C3  Car  Car    119.832
   6    9   13   C3  Car  Car    120.203
  12    9   13  Car  Car  Car    119.965
   5   10   22   O3   C3   C3     67.937
   5   10   23   O3   C3   C3    104.657
   5   10   24   O3   C3   C3    135.426
  22   10   23   C3   C3   C3    172.594
  22   10   24   C3   C3   C3     67.489
  23   10   24   C3   C3   C3    119.917
   6   11   14   C3   C3   C3    108.161
   9   12   18  Car  Car  Car    119.832
   9   13   17  Car  Car  Car    120.365
   4   14   11   C3   C3   C3    107.820
  17   15   19  Car  Car   O3    119.820
  17   15   18  Car  Car  Car    119.730
  18   15   19  Car  Car   O3    120.451
   2   16   21  Nam   C3   C3    120.140
  13   17   15  Car  Car  Car    119.670
  12   18   15  Car  Car  Car    120.438
   4   20   21   C3   C3   C3    119.917
  16   21   20   C3   C3   C3    120.140


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


CHIRAL ATOMS
  19   15   18   12    179.974
  19   15   18   12    179.974