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

• ChemBase编号: 544073
• 分子式: C15H21F3N2O2
• 平均质量: 318.3346496
• 单一同位素质量: 318.15551258
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)C(C(=O)NC(C)(C)C)CC
• Canonical SMILES: CCC(n1c(C)cc(cc1=O)C(F)(F)F)C(=O)NC(C)(C)C
• InChI: InChI=1S/C15H21F3N2O2/c1-6-11(13(22)19-14(3,4)5)20-9(2)7-10(8-12(20)21)15(16,17)18/h7-8,11H,6H2,1-5H3,(H,19,22)
• InChIKey: YGZCJKYCMIXPSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.834652
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.090362
• LogD (pH = 7.4): 2.0903618
• Log P: 2.090362
• 摩尔折射率: 79.6026 cm^3
• 极化性: 28.887121 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: 2.75
• LOG S: -3.87
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5