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

• ChemBase编号: 554911
• 分子式: C13H17F3N2O2
• 平均质量: 290.2814896
• 单一同位素质量: 290.12421245
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)CC(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)Cn1c(C)cc(cc1=O)C(F)(F)F)C)C
• InChI: InChI=1S/C13H17F3N2O2/c1-8(2)17(4)12(20)7-18-9(3)5-10(6-11(18)19)13(14,15)16/h5-6,8H,7H2,1-4H3
• InChIKey: WXKRYDGPFRXYCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.291246
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.94217485
• LogD (pH = 7.4): 0.94217485
• Log P: 0.94217485
• 摩尔折射率: 70.8432 cm^3
• 极化性: 25.269686 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.87
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4