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4-methyl-5-phenyl-oxazolidin-2-one
4-methyl-5-phenyl-oxazolidin-2-one ID: AN-36757
CAS:77943-39-6
Supplier:AN PharmaTech Co Ltd

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SMILES:O1C(C(NC1=O)C)c1ccccc1	250174
FORMULA: C10H11NO2
MASS: 177.1998
EXACT MASS: 177.0789786
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7819     0.0000 
   N   3    1.6180     1.7820     0.0000 
   C   4    1.6180     2.5876     0.9999     0.0000 
   C   5    1.0000     2.5876     1.6180     1.0000     0.0000 
   C   6    1.7820     3.5201     2.5876     1.7820     1.0000     0.0000 
   C   7    2.5876     3.5202     1.7821     1.0001     1.7820     2.1756 
   C   8    0.9999     1.0000     1.0000     1.6180     1.6180     2.5876 
   C   9    2.6767     4.3155     3.0608     2.0886     1.7321     1.0001 
   C  10    2.0886     3.8542     3.3317     2.6767     1.7320     1.0000 
   C  11    3.5129     5.2267     4.0554     3.0883     2.6458     1.7321 
   C  12    3.0883     4.8529     4.2636     3.5129     2.6457     1.7320 
   C  13    3.6779     5.4573     4.5663     3.6779     3.0000     2.0000 
   H  14    2.2990     2.7537     0.9751     0.8500     1.8444     2.6037 
   H  15    0.9751     2.7536     2.2990     1.8443     0.8500     0.9750 
   H  16    2.2160     1.9764     0.6201     1.4537     2.2160     3.1609 
   H  17    2.7749     3.3804     1.5990     1.1766     2.1362     2.7019 
   H  18    3.1982     4.1143     2.3514     1.6201     2.3514     2.5891 
   H  19    2.5417     3.7583     2.1361     1.1766     1.5990     1.7132 
   H  20    2.8379     4.3267     2.8743     1.8744     1.8397     1.4158 
   H  21    1.8744     3.5518     3.3268     2.8378     1.8396     1.4157 
   H  22    4.0544     5.7277     4.4416     3.4493     3.1408     2.2901 
   H  23    3.4493     5.1674     4.7469     4.0543     3.1407     2.2900 
   H  24    4.2849     6.0661     5.1830     4.2849     3.6200     2.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5876     0.0000 
   C   9    1.9907     3.3317     0.0000 
   C  10    3.1718     3.0608     1.7321     0.0000 
   C  11    2.9190     4.2636     1.0000     2.0000     0.0000 
   C  12    3.8233     4.0553     2.0000     1.0000     1.7321     0.0000 
   C  13    3.7213     4.5663     1.7321     1.7320     1.0001     1.0000 
   H  14    0.9751     1.9419     2.7433     3.5228     3.7287     4.3345 
   H  15    2.6037     1.9418     1.9689     1.1194     2.6655     2.1169 
   H  16    1.9763     1.4538     3.5404     3.9407     4.5404     4.8590 
   H  17    0.6200     2.5417     2.6053     3.6809     3.5390     4.3915 
   H  18    0.6200     3.1982     2.1726     3.5861     2.9824     4.1273 
   H  19    0.6200     2.7749     1.3811     2.7094     2.2990     3.2740 
   H  20    1.5115     3.3268     0.6200     2.2901     1.4158     2.6200 
   H  21    3.4874     2.8743     2.2901     0.6200     2.6200     1.4158 
   H  22    3.1093     4.7469     1.4158     2.6200     0.6200     2.2901 
   H  23    4.4209     4.4415     2.6200     1.4158     2.2901     0.6200 
   H  24    4.2776     5.1830     2.2901     2.2901     1.4158     1.4158 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    4.4198     0.0000 
   H  15    2.7216     2.6790     0.0000 
   H  16    5.1140     1.0114     2.9184     0.0000 
   H  17    4.3329     0.6293     2.9853     1.5986     0.0000 
   H  18    3.8797     1.4480     3.1429     2.4539     0.8769     0.0000 
   H  19    3.1131     1.5080     2.3270     2.4544     1.2400     0.8768 
   H  20    2.2901     2.3788     2.3051     3.2750     2.1303     1.5898 
   H  21    2.2900     3.6840     1.0312     3.9467     3.9358     3.9641 
   H  22    1.4158     3.9988     3.2470     4.8802     3.7191     3.0479 
   H  23    1.4157     4.8891     2.5086     5.3542     4.9783     4.7409 
   H  24    0.6200     5.0113     3.3216     5.7260     4.8944     4.3891 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8945     0.0000 
   H  21    3.0987     2.8059     0.0000 
   H  22    2.5046     1.6200     3.2400     0.0000 
   H  23    3.8826     3.2400     1.6200     2.8059     0.0000 
   H  24    3.6620     2.8059     2.8059     1.6200     1.6199     0.0000 




ATOMIC CHARGES
   O   1   -0.4404515139
   O   2   -0.2264551049
   N   3   -0.2746518926
   C   4    0.0646524607
   C   5    0.1476428551
   C   6   -0.0054263885
   C   7   -0.0427428237
   C   8    0.4012340001
   C   9   -0.0550184325
   C  10   -0.0550184325
   C  11   -0.0613850716
   C  12   -0.0613850716
   C  13   -0.0617387709
   H  14    0.0536476862
   H  15    0.0804602460
   H  16    0.1524227015
   H  17    0.0248757399
   H  18    0.0248757399
   H  19    0.0248757399
   H  20    0.0621460853
   H  21    0.0621460853
   H  22    0.0617678978
   H  23    0.0617678978
   H  24    0.0617583669


BOND ANGLES
   5    1    8   C3   O3   C2    108.001
   4    3    8   C3  Nam   C2    108.000
   4    3   16   C3  Nam   HC    125.995
   8    3   16   C2  Nam   HC    126.005
   3    4    5  Nam   C3   C3    108.001
   3    4    7  Nam   C3   C3    126.004
   3    4   14  Nam   C3   HC     63.005
   5    4    7   C3   C3   C3    125.995
   5    4   14   C3   C3   HC    171.006
   7    4   14   C3   C3   HC     62.999
   1    5    4   O3   C3   C3    107.997
   1    5    6   O3   C3  Car    126.001
   1    5   15   O3   C3   HC     63.003
   4    5    6   C3   C3  Car    126.001
   4    5   15   C3   C3   HC    171.001
   6    5   15  Car   C3   HC     62.998
   5    6    9   C3  Car  Car    119.998
   5    6   10   C3  Car  Car    120.001
   9    6   10  Car  Car  Car    120.001
   4    7   17   C3   C3   HC     89.996
   4    7   18   C3   C3   HC    179.974
   4    7   19   C3   C3   HC     90.001
  17    7   18   HC   C3   HC     90.000
  17    7   19   HC   C3   HC    179.974
  18    7   19   HC   C3   HC     90.003
   1    8    2   O3   C2   O2    125.999
   1    8    3   O3   C2  Nam    108.000
   2    8    3   O2   C2  Nam    126.001
   6    9   11  Car  Car  Car    119.998
   6    9   20  Car  Car   HC    120.000
  11    9   20  Car  Car   HC    120.002
   6   10   12  Car  Car  Car    120.001
   6   10   21  Car  Car   HC    119.998
  12   10   21  Car  Car   HC    120.002
   9   11   13  Car  Car  Car    119.998
   9   11   22  Car  Car   HC    120.002
  13   11   22  Car  Car   HC    120.000
  10   12   13  Car  Car  Car    120.001
  10   12   23  Car  Car   HC    120.002
  13   12   23  Car  Car   HC    119.998
  11   13   12  Car  Car  Car    120.001
  11   13   24  Car  Car   HC    119.998
  12   13   24  Car  Car   HC    120.001


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


CHIRAL ATOMS
  23   12   13   24      0.026
  23   12   13   24      0.026