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

• ChemBase编号: 745882
• 分子式: C21H17ClN2O4
• 平均质量: 396.82368
• 单一同位素质量: 396.08768471
• SMILES: N1(C(=O)c2ncc(cc2)O)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Oc1ccc(nc1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H17ClN2O4/c22-16-3-1-2-13(9-16)14-8-15-12-24(6-7-28-20(15)19(26)10-14)21(27)18-5-4-17(25)11-23-18/h1-5,8-11,25-26H,6-7,12H2
• InChIKey: QXMIACLSJTYXSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8111916
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4767447
• LogD (pH = 7.4): 3.3390636
• Log P: 3.4788325
• 摩尔折射率: 105.4105 cm^3
• 极化性: 41.351753 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: 2.6
• LOG S: -4.31
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 2