2-(cyclopropylamino)-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 351250
• 分子式: C13H14F4N2O
• 平均质量: 290.2566728
• 单一同位素质量: 290.10422596
• SMILES: C(c1cc(cc(c1)CNC(=O)CNC1CC1)F)(F)(F)F
• Canonical SMILES: O=C(NCc1cc(F)cc(c1)C(F)(F)F)CNC1CC1
• InChI: InChI=1S/C13H14F4N2O/c14-10-4-8(3-9(5-10)13(15,16)17)6-19-12(20)7-18-11-1-2-11/h3-5,11,18H,1-2,6-7H2,(H,19,20)
• InChIKey: KOVPJXCHZLVCJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylamino)-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(cyclopropylamino)-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: N~2~-cyclopropyl-N~1~-[3-fluoro-5-(trifluoromethyl)benzyl]glycinamide

理论计算性质

JChem

• Acid pKa: 12.834268
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.9315093
• LogD (pH = 7.4): 0.7219952
• Log P: 1.9124264
• 摩尔折射率: 65.5108 cm^3
• 极化性: 24.314724 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.09
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6