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

• ChemBase编号: 377407
• 分子式: C31H32ClNO4
• 平均质量: 518.04308
• 单一同位素质量: 517.20198619
• SMILES: C1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)OCC3COCC3)OCC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1CCOc2c(C1)cc(cc2OCC1CCOC1)c1ccccc1C
• InChI: InChI=1S/C31H32ClNO4/c1-21-4-2-3-5-27(21)23-16-24-18-33(30(34)31(11-12-31)25-6-8-26(32)9-7-25)13-15-36-29(24)28(17-23)37-20-22-10-14-35-19-22/h2-9,16-17,22H,10-15,18-20H2,1H3
• InChIKey: RTTFFZIYRFBDRR-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-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[1-(4-chlorophenyl)cyclopropanecarbonyl]-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-7-(2-methylphenyl)-9-(tetrahydro-3-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.90775
• LogD (pH = 7.4): 5.90775
• Log P: 5.90775
• 摩尔折射率: 145.4004 cm^3
• 极化性: 57.65122 Å^3

Provided by Chembridge

• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 5.36
• LOG S: -6.63