1-(2,3,4-trifluorobenzoyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 606270
• 分子式: C20H16F6N2O2
• 平均质量: 430.3436592
• 单一同位素质量: 430.11159708
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3c(C(F)(F)F)cccc3)CC2)c(c(c(cc1)F)F)F
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C(F)(F)F)C(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C20H16F6N2O2/c21-15-6-5-13(17(22)18(15)23)19(30)27-8-7-16(29)28(10-9-27)11-12-3-1-2-4-14(12)20(24,25)26/h1-6H,7-11H2
• InChIKey: MNIMKFLXUAAKHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3,4-trifluorobenzoyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-(2,3,4-trifluorobenzoyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-(2,3,4-trifluorobenzoyl)-4-[2-(trifluoromethyl)benzyl]-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): 3.485546
• LogD (pH = 7.4): 3.4855464
• Log P: 3.4855464
• 摩尔折射率: 96.5959 cm^3
• 极化性: 34.814114 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.02
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3