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

• ChemBase编号: 818649
• 分子式: C20H20F4N2O
• 平均质量: 380.3792128
• 单一同位素质量: 380.15117615
• SMILES: N1(C(=O)CCN(Cc2c(C(F)(F)F)cccc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H20F4N2O/c21-17-6-3-4-15(12-17)13-26-11-10-25(9-8-19(26)27)14-16-5-1-2-7-18(16)20(22,23)24/h1-7,12H,8-11,13-14H2
• InChIKey: AALPXODXGSZCRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-(3-fluorobenzyl)-1-[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): 2.556831
• LogD (pH = 7.4): 3.752809
• Log P: 3.8435466
• 摩尔折射率: 95.834 cm^3
• 极化性: 35.533543 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.49
• LOG S: -2.99
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4