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

• ChemBase编号: 661254
• 分子式: C23H20F3N3O2
• 平均质量: 427.4190096
• 单一同位素质量: 427.15076156
• SMILES: N1(C(=O)CCN(C(=O)c2nc3c(cc2)cccc3)CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1CCC(=O)N(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H20F3N3O2/c24-23(25,26)18-7-3-1-6-17(18)15-29-14-13-28(12-11-21(29)30)22(31)20-10-9-16-5-2-4-8-19(16)27-20/h1-10H,11-15H2
• InChIKey: LEZIVOUEXUILIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(quinoline-2-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-(quinoline-2-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-(2-quinolinylcarbonyl)-4-[2-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6009412
• LogD (pH = 7.4): 3.6009455
• Log P: 3.6009455
• 摩尔折射率: 109.496 cm^3
• 极化性: 41.873287 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.38
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3