2-[6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanamide

• ChemBase编号: 581476
• 分子式: C10H11F3N2O2
• 平均质量: 248.2017496
• 单一同位素质量: 248.07726226
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)C(C(=O)N)C
• Canonical SMILES: NC(=O)C(n1c(C)cc(cc1=O)C(F)(F)F)C
• InChI: InChI=1S/C10H11F3N2O2/c1-5-3-7(10(11,12)13)4-8(16)15(5)6(2)9(14)17/h3-4,6H,1-2H3,(H2,14,17)
• InChIKey: LOOKRUVKEXOHGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanamide
• IUPAC传统名: 2-[2-methyl-6-oxo-4-(trifluoromethyl)pyridin-1-yl]propanamide
• 别名: 2-[6-methyl-2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.121752
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.290204
• LogD (pH = 7.4): 0.29020405
• Log P: 0.290204
• 摩尔折射率: 56.3763 cm^3
• 极化性: 19.87946 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.69
• 极化表面积: 65.09 Å^2
• 可自由旋转的化学键: 3