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

• ChemBase编号: 635575
• 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)C(C(=O)NCCC)C
• Canonical SMILES: CCCNC(=O)C(n1c(C)cc(cc1=O)C(F)(F)F)C
• InChI: InChI=1S/C13H17F3N2O2/c1-4-5-17-12(20)9(3)18-8(2)6-10(7-11(18)19)13(14,15)16/h6-7,9H,4-5H2,1-3H3,(H,17,20)
• InChIKey: YJFIMEYIWBSORZ-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]-N-propylpropanamide
• IUPAC传统名: 2-[2-methyl-6-oxo-4-(trifluoromethyl)pyridin-1-yl]-N-propylpropanamide
• 别名: 2-[6-methyl-2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]-N-propylpropanamide

理论计算性质

JChem

• Acid pKa: 13.873048
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3932104
• LogD (pH = 7.4): 1.3932103
• Log P: 1.3932104
• 摩尔折射率: 70.5456 cm^3
• 极化性: 25.269686 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.07
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5