4-[(2-fluorophenyl)methyl]-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one

• ChemBase编号: 848510
• 分子式: C20H18F4N2O2
• 平均质量: 394.3627328
• 单一同位素质量: 394.13044071
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)N1CCC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1F)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H18F4N2O2/c21-17-8-4-1-5-14(17)13-26-12-11-25(10-9-18(26)27)19(28)15-6-2-3-7-16(15)20(22,23)24/h1-8H,9-13H2
• InChIKey: QIEZCWUZDPMHQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
• 别名: 4-(2-fluorobenzyl)-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2001424
• LogD (pH = 7.4): 3.2001424
• Log P: 3.2001424
• 摩尔折射率: 96.1631 cm^3
• 极化性: 35.13114 Å^3
• 极化表面积: 40.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.65
• 极化表面积: 40.62 Å^2