2-(3-{[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino}phenyl)acetamide

• ChemBase编号: 794976
• 分子式: C13H16F3N3O2
• 平均质量: 303.2802496
• 单一同位素质量: 303.11946143
• SMILES: C(=O)(N(CC(F)(F)F)CC)Nc1cc(CC(=O)N)ccc1
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)CC(=O)N)CC(F)(F)F
• InChI: InChI=1S/C13H16F3N3O2/c1-2-19(8-13(14,15)16)12(21)18-10-5-3-4-9(6-10)7-11(17)20/h3-6H,2,7-8H2,1H3,(H2,17,20)(H,18,21)
• InChIKey: BAMUMBKRPDZOOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.295116
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4674727
• LogD (pH = 7.4): 1.4674722
• Log P: 1.4674727
• 摩尔折射率: 72.7196 cm^3
• 极化性: 26.16943 Å^3
• 极化表面积: 75.43 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: 1.04
• LOG S: -2.3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6