N,N-dimethyl-2-[6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide

• ChemBase编号: 494589
• 分子式: C11H13F3N2O2
• 平均质量: 262.2283296
• 单一同位素质量: 262.09291233
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)Cn1c(C)cc(cc1=O)C(F)(F)F
• InChI: InChI=1S/C11H13F3N2O2/c1-7-4-8(11(12,13)14)5-9(17)16(7)6-10(18)15(2)3/h4-5H,6H2,1-3H3
• InChIKey: AIEGSPLVOAABOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.352837
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.16879186
• LogD (pH = 7.4): 0.16879186
• Log P: 0.16879186
• 摩尔折射率: 61.6758 cm^3
• 极化性: 21.670282 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 0.94
• LOG S: -1.92
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3