1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 522628
• 分子式: C20H18ClN3O3
• 平均质量: 383.82822
• 单一同位素质量: 383.10366913
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)Cn2cncc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)Cn1cncc1
• InChI: InChI=1S/C20H18ClN3O3/c21-17-3-1-2-14(9-17)15-8-16-11-24(6-7-27-20(16)18(25)10-15)19(26)12-23-5-4-22-13-23/h1-5,8-10,13,25H,6-7,11-12H2
• InChIKey: SSWGIFLGXWQWKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(imidazol-1-yl)ethanone
• 别名: 7-(3-chlorophenyl)-4-(1H-imidazol-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.6411495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.015985
• LogD (pH = 7.4): 2.4779785
• Log P: 2.5398264
• 摩尔折射率: 102.6384 cm^3
• 极化性: 40.506763 Å^3
• 极化表面积: 67.59 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: 2.26
• LOG S: -3.93
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3