N-[(2-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 502656
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)C(COC)C)cc(=O)[nH]c(c1)C
• Canonical SMILES: COCC(N(C(=O)c1cc(C)[nH]c(=O)c1)Cc1ccccc1OC)C
• InChI: InChI=1S/C19H24N2O4/c1-13-9-16(10-18(22)20-13)19(23)21(14(2)12-24-3)11-15-7-5-6-8-17(15)25-4/h5-10,14H,11-12H2,1-4H3,(H,20,22)
• InChIKey: IJDACSJFNZINSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-2-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-(2-methoxybenzyl)-N-(2-methoxy-1-methylethyl)-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.966873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2307969
• LogD (pH = 7.4): 1.230695
• Log P: 1.2307993
• 摩尔折射率: 98.0173 cm^3
• 极化性: 36.847176 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.96
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 7