3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase ID: 737926
• Molecular Formular: C22H26N2O2S
• Molecular Mass: 382.51904
• Monoisotopic Mass: 382.17149908
• SMILES: O1C(CN(Cc2c1cccc2)CCC(=O)N1CCSCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCSCC1)CCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C22H26N2O2S/c25-22(24-12-14-27-15-13-24)10-11-23-16-19-8-4-5-9-20(19)26-21(17-23)18-6-2-1-3-7-18/h1-9,21H,10-17H2
• InChIKey: LQBCACQPUGSIBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(thiomorpholin-4-yl)propan-1-one
• Synonyms: 4-[3-oxo-3-(4-thiomorpholinyl)propyl]-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13526401
• LogD (pH = 7.4): 1.8673438
• Log P: 3.0862508
• Molar Refractivity: 111.1374 cm^3
• Polarizability: 43.35278 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.06
• LOG S: -3.68
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4