N-(1-methoxybutan-2-yl)-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 831185
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1cc(C)c(n(c1=O)C)C)CC
• InChI: InChI=1S/C14H22N2O3/c1-6-11(8-19-5)15-13(17)12-7-9(2)10(3)16(4)14(12)18/h7,11H,6,8H2,1-5H3,(H,15,17)
• InChIKey: AHSGHJXYTWLQDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxybutan-2-yl)-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-methoxybutan-2-yl)-1,5,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[1-(methoxymethyl)propyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.327745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58207
• LogD (pH = 7.4): 0.58207035
• Log P: 0.5820704
• 摩尔折射率: 75.8226 cm^3
• 极化性: 28.42667 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.71
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5