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

• ChemBase编号: 737926
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(thiomorpholin-4-yl)propan-1-one
• 别名: 4-[3-oxo-3-(4-thiomorpholinyl)propyl]-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13526401
• LogD (pH = 7.4): 1.8673438
• Log P: 3.0862508
• 摩尔折射率: 111.1374 cm^3
• 极化性: 43.35278 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -3.68
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4