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

• ChemBase编号: 865338
• 分子式: C20H20F4N2O
• 平均质量: 380.3792128
• 单一同位素质量: 380.15117615
• SMILES: N1(C(=O)CCN(Cc2ccc(C(F)(F)F)cc2)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CCC1=O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H20F4N2O/c21-18-7-3-16(4-8-18)14-26-12-11-25(10-9-19(26)27)13-15-1-5-17(6-2-15)20(22,23)24/h1-8H,9-14H2
• InChIKey: SOCFYBYBXGRBJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-1-[4-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.51
• 极化表面积: 23.55 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.849209
• LogD (pH = 7.4): 3.4877849
• Log P: 3.8435466
• 摩尔折射率: 95.834 cm^3
• 极化性: 35.533546 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5