4-[1-(4-chlorophenyl)cyclopropanecarbonyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 841980
• 分子式: C30H30ClNO4
• 平均质量: 504.0165
• 单一同位素质量: 503.18633613
• SMILES: C1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)OC3CCOC3)OCC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1ccccc1C
• InChI: InChI=1S/C30H30ClNO4/c1-20-4-2-3-5-26(20)21-16-22-18-32(29(33)30(11-12-30)23-6-8-24(31)9-7-23)13-15-35-28(22)27(17-21)36-25-10-14-34-19-25/h2-9,16-17,25H,10-15,18-19H2,1H3
• InChIKey: RJKVVDMNCBGYBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.7902017
• LogD (pH = 7.4): 5.7902017
• Log P: 5.7902017
• 摩尔折射率: 140.4168 cm^3
• 极化性: 55.807846 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.28
• LOG S: -6.17
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5