1-(5-chloro-2-fluorobenzoyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 476465
• 分子式: C20H20ClFN2O2
• 平均质量: 374.8364032
• 单一同位素质量: 374.11973379
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3c(C)cccc3)CC2)c(ccc(c1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCC(=O)N(CC1)Cc1ccccc1C)F
• InChI: InChI=1S/C20H20ClFN2O2/c1-14-4-2-3-5-15(14)13-24-11-10-23(9-8-19(24)25)20(26)17-12-16(21)6-7-18(17)22/h2-7,12H,8-11,13H2,1H3
• InChIKey: IWTABABCFLZILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-fluorobenzoyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(5-chloro-2-fluorobenzoyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(5-chloro-2-fluorobenzoyl)-4-(2-methylbenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.43976
• LogD (pH = 7.4): 3.43976
• Log P: 3.43976
• 摩尔折射率: 100.0354 cm^3
• 极化性: 37.609188 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.35
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3