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

• ChemBase编号: 328347
• 分子式: C20H18F4N2O2
• 平均质量: 394.3627328
• 单一同位素质量: 394.13044071
• SMILES: N1(C(=O)CCN(C(=O)c2cc(F)ccc2)CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC(=O)N(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H18F4N2O2/c21-16-6-3-5-14(12-16)19(28)25-9-8-18(27)26(11-10-25)13-15-4-1-2-7-17(15)20(22,23)24/h1-7,12H,8-11,13H2
• InChIKey: PDTOGWPWTHQQQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorobenzoyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-(3-fluorobenzoyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-(3-fluorobenzoyl)-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): 3.2001424
• LogD (pH = 7.4): 3.2001424
• Log P: 3.2001424
• 摩尔折射率: 96.1631 cm^3
• 极化性: 35.130363 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: 3.45
• LOG S: -4.21
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3