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

• ChemBase编号: 736984
• 分子式: C21H22ClNO3
• 平均质量: 371.85728
• 单一同位素质量: 371.12882125
• SMILES: C1(C(C1)(C)C)C(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CC1(C)C
• InChI: InChI=1S/C21H22ClNO3/c1-21(2)11-17(21)20(25)23-6-7-26-19-15(12-23)8-14(10-18(19)24)13-4-3-5-16(22)9-13/h3-5,8-10,17,24H,6-7,11-12H2,1-2H3
• InChIKey: NUQBPLPKRRLBFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1268764
• LogD (pH = 7.4): 4.124437
• Log P: 4.126908
• 摩尔折射率: 101.7109 cm^3
• 极化性: 40.732456 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.23
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2