N,6-dimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 443095
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N(Cc2c(OCC(C)C)cccc2)C)cc(=O)[nH]c(c1)C
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)c1cc(C)[nH]c(=O)c1)C)C
• InChI: InChI=1S/C19H24N2O3/c1-13(2)12-24-17-8-6-5-7-15(17)11-21(4)19(23)16-9-14(3)20-18(22)10-16/h5-10,13H,11-12H2,1-4H3,(H,20,22)
• InChIKey: FVWIUCJSHNZTAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-(2-isobutoxybenzyl)-N,6-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.96689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1055012
• LogD (pH = 7.4): 2.1053987
• Log P: 2.105503
• 摩尔折射率: 96.2992 cm^3
• 极化性: 36.145626 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: 2.45
• LOG S: -3.69
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6