7-(3-chlorophenyl)-4-[(4-hydroxy-3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 439269
• 分子式: C23H22ClNO3
• 平均质量: 395.87868
• 单一同位素质量: 395.12882125
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1cc(c(cc1)O)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C23H22ClNO3/c1-15-9-16(5-6-21(15)26)13-25-7-8-28-23-19(14-25)10-18(12-22(23)27)17-3-2-4-20(24)11-17/h2-6,9-12,26-27H,7-8,13-14H2,1H3
• InChIKey: XHMUCJZSAMAKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-[(4-hydroxy-3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-(4-hydroxy-3-methylbenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.434548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8261113
• LogD (pH = 7.4): 5.273921
• Log P: 5.46748
• 摩尔折射率: 112.6515 cm^3
• 极化性: 44.545853 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.14
• LOG S: -4.03
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 3