4-{[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino}-3-methylbenzamide

• ChemBase编号: 520149
• 分子式: C13H16F3N3O2
• 平均质量: 303.2802496
• 单一同位素质量: 303.11946143
• SMILES: C(=O)(Nc1c(cc(C(=O)N)cc1)C)N(CC(F)(F)F)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1C)C(=O)N)CC(F)(F)F
• InChI: InChI=1S/C13H16F3N3O2/c1-3-19(7-13(14,15)16)12(21)18-10-5-4-9(11(17)20)6-8(10)2/h4-6H,3,7H2,1-2H3,(H2,17,20)(H,18,21)
• InChIKey: UISOVTWDRAJFHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino}-3-methylbenzamide
• IUPAC传统名: 4-{[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino}-3-methylbenzamide
• 别名: 4-({[ethyl(2,2,2-trifluoroethyl)amino]carbonyl}amino)-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.9051485
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.000728
• LogD (pH = 7.4): 2.0007274
• Log P: 2.0007286
• 摩尔折射率: 73.7094 cm^3
• 极化性: 25.90819 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 2.23
• LOG S: -3.32
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5