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

• ChemBase编号: 492285
• 分子式: C18H18ClNO3S
• 平均质量: 363.85842
• 单一同位素质量: 363.06959212
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H18ClNO3S/c1-24-11-17(22)20-5-6-23-18-14(10-20)7-13(9-16(18)21)12-3-2-4-15(19)8-12/h2-4,7-9,21H,5-6,10-11H2,1H3
• InChIKey: PZNSMAILYHXGPZ-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-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylsulfanyl)ethanone
• 别名: 7-(3-chlorophenyl)-4-[(methylthio)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3735888
• LogD (pH = 7.4): 3.3711488
• Log P: 3.37362
• 摩尔折射率: 97.7682 cm^3
• 极化性: 38.999744 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.57
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3