7-(3-chlorophenyl)-4-(3-hydroxypyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 817630
• 分子式: C21H17ClN2O4
• 平均质量: 396.82368
• 单一同位素质量: 396.08768471
• SMILES: C(=O)(c1ncccc1O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ncccc1O
• InChI: InChI=1S/C21H17ClN2O4/c22-16-4-1-3-13(10-16)14-9-15-12-24(7-8-28-20(15)18(26)11-14)21(27)19-17(25)5-2-6-23-19/h1-6,9-11,25-26H,7-8,12H2
• InChIKey: COXDRGNMMLQBQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(3-hydroxypyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(3-hydroxypyridine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[(3-hydroxypyridin-2-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 7.513858
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1246924
• LogD (pH = 7.4): 3.8872614
• Log P: 4.1288323
• 摩尔折射率: 105.4105 cm^3
• 极化性: 41.35389 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.63
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 2