1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(ethylsulfanyl)propan-1-one

• ChemBase编号: 681205
• 分子式: C20H22ClNO3S
• 平均质量: 391.91158
• 单一同位素质量: 391.10089225
• SMILES: N1(C(=O)C(SCC)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CCSC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H22ClNO3S/c1-3-26-13(2)20(24)22-7-8-25-19-16(12-22)9-15(11-18(19)23)14-5-4-6-17(21)10-14/h4-6,9-11,13,23H,3,7-8,12H2,1-2H3
• InChIKey: LUFRRVVFYYSKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(ethylsulfanyl)propan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(ethylsulfanyl)propan-1-one
• 别名: 7-(3-chlorophenyl)-4-[2-(ethylthio)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.195383
• LogD (pH = 7.4): 4.192943
• Log P: 4.195414
• 摩尔折射率: 107.0599 cm^3
• 极化性: 42.68471 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 4.06
• LOG S: -5.52
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4