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

• ChemBase编号: 504932
• 分子式: C20H22ClNO3S
• 平均质量: 391.91158
• 单一同位素质量: 391.10089225
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CCSCC)C1
• Canonical SMILES: CCSCCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClNO3S/c1-2-26-9-6-19(24)22-7-8-25-20-16(13-22)10-15(12-18(20)23)14-4-3-5-17(21)11-14/h3-5,10-12,23H,2,6-9,13H2,1H3
• InChIKey: OBHOCMVQPIEDFM-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]-3-(ethylsulfanyl)propan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(ethylsulfanyl)propan-1-one
• 别名: 7-(3-chlorophenyl)-4-[3-(ethylthio)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0711875
• LogD (pH = 7.4): 4.0687475
• Log P: 4.0712185
• 摩尔折射率: 107.167 cm^3
• 极化性: 42.680885 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.37
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5