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

• ChemBase编号: 334911
• 分子式: C23H22ClNO2
• 平均质量: 379.87928
• 单一同位素质量: 379.13390663
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1c(C)cccc1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1ccccc1C
• InChI: InChI=1S/C23H22ClNO2/c1-16-5-2-3-6-18(16)14-25-9-10-27-23-20(15-25)11-19(13-22(23)26)17-7-4-8-21(24)12-17/h2-8,11-13,26H,9-10,14-15H2,1H3
• InChIKey: PURMGPJGYBSMKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.647801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6761205
• LogD (pH = 7.4): 5.350379
• Log P: 5.7710457
• 摩尔折射率: 110.6706 cm^3
• 极化性: 43.968323 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 5.94
• LOG S: -5.14
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3