1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 552826
• 分子式: C22H22ClFN2O2
• 平均质量: 400.8736832
• 单一同位素质量: 400.13538385
• SMILES: C1(C(=O)N2CCC(=O)N(Cc3c(F)cccc3)CC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1CCC(=O)N(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H22ClFN2O2/c23-18-7-5-17(6-8-18)22(10-11-22)21(28)25-12-9-20(27)26(14-13-25)15-16-3-1-2-4-19(16)24/h1-8H,9-15H2
• InChIKey: KFKVJQCOBDJDLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-(2-fluorobenzyl)-1,4-diazepan-5-one

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.52
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.5417786
• LogD (pH = 7.4): 3.5417786
• Log P: 3.5417786
• 摩尔折射率: 106.3189 cm^3
• 极化性: 40.83952 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2