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

• ChemBase编号: 378350
• 分子式: C22H19ClN2O3
• 平均质量: 394.85086
• 单一同位素质量: 394.10842016
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)Cc2cnccc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)Cc1cccnc1
• InChI: InChI=1S/C22H19ClN2O3/c23-19-5-1-4-16(11-19)17-10-18-14-25(7-8-28-22(18)20(26)12-17)21(27)9-15-3-2-6-24-13-15/h1-6,10-13,26H,7-9,14H2
• InChIKey: YHRUKCRNOGHJQH-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-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyridin-3-yl)ethanone
• 别名: 7-(3-chlorophenyl)-4-(pyridin-3-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2956479
• LogD (pH = 7.4): 3.3730948
• Log P: 3.3767128
• 摩尔折射率: 107.853 cm^3
• 极化性: 42.7883 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.1
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3