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

• ChemBase编号: 840690
• 分子式: C23H28ClNO3
• 平均质量: 401.92632
• 单一同位素质量: 401.17577144
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC1CC(OCC1)(C)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C23H28ClNO3/c1-23(2)13-16(6-8-28-23)14-25-7-9-27-22-19(15-25)10-18(12-21(22)26)17-4-3-5-20(24)11-17/h3-5,10-12,16,26H,6-9,13-15H2,1-2H3
• InChIKey: JYUKRIOOCMSIJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.683691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.785121
• LogD (pH = 7.4): 3.534774
• Log P: 4.4417887
• 摩尔折射率: 113.3673 cm^3
• 极化性: 45.43418 Å^3
• 极化表面积: 41.93 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: 4.43
• LOG S: -4.91
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3