4-[1-(4-chlorophenyl)cyclopropanecarbonyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 430567
• 分子式: C28H28ClNO5
• 平均质量: 493.97862
• 单一同位素质量: 493.16560068
• SMILES: C1(C(=O)N2Cc3c(c(cc(c3)c3cc(c(cc3)OC)OC)OC)OCC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1(CC1)c1ccc(cc1)Cl)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H28ClNO5/c1-32-23-9-4-18(15-24(23)33-2)19-14-20-17-30(12-13-35-26(20)25(16-19)34-3)27(31)28(10-11-28)21-5-7-22(29)8-6-21/h4-9,14-16H,10-13,17H2,1-3H3
• InChIKey: WVOWWLYJLRESRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-chlorophenyl)cyclopropanecarbonyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[1-(4-chlorophenyl)cyclopropanecarbonyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0602117
• LogD (pH = 7.4): 5.0602117
• Log P: 5.0602117
• 摩尔折射率: 134.6919 cm^3
• 极化性: 53.588352 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.0
• LOG S: -5.59
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 3