2,2,2-trifluoro-N-{2-[(6-methyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]ethyl}acetamide

• ChemBase编号: 743423
• 分子式: C11H12F3N3O3
• 平均质量: 291.2264896
• 单一同位素质量: 291.08307592
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)NCCNC(=O)C(F)(F)F
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)NCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C11H12F3N3O3/c1-6-2-3-7(9(19)17-6)8(18)15-4-5-16-10(20)11(12,13)14/h2-3H,4-5H2,1H3,(H,15,18)(H,16,20)(H,17,19)
• InChIKey: URIBPMKCHWDKMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-N-{2-[(6-methyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]ethyl}acetamide
• IUPAC传统名: 2,2,2-trifluoro-N-{2-[(6-methyl-2-oxo-1H-pyridin-3-yl)formamido]ethyl}acetamide
• 别名: 6-methyl-2-oxo-N-{2-[(trifluoroacetyl)amino]ethyl}-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1911016
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6934295
• LogD (pH = 7.4): -1.404
• Log P: -0.6228974
• 摩尔折射率: 65.0614 cm^3
• 极化性: 23.050358 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: -0.93
• LOG S: -1.84
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4