N,5,6-trimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 391664
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(OCC(C)C)cccc1)C
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)c1cc(C)c([nH]c1=O)C)C)C
• InChI: InChI=1S/C20H26N2O3/c1-13(2)12-25-18-9-7-6-8-16(18)11-22(5)20(24)17-10-14(3)15(4)21-19(17)23/h6-10,13H,11-12H2,1-5H3,(H,21,23)
• InChIKey: DDVNUXODMSXNOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,6-trimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N,5,6-trimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-isobutoxybenzyl)-N,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.002609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5010521
• LogD (pH = 7.4): 2.5009575
• Log P: 2.5010536
• 摩尔折射率: 100.6563 cm^3
• 极化性: 37.986958 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.17
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6