N-[3-methoxy-4-(3-methylbutanamido)phenyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 658209
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)Nc2cc(c(NC(=O)CC(C)C)cc2)OC)cc(=O)[nH]c(c1)C
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C19H23N3O4/c1-11(2)7-17(23)22-15-6-5-14(10-16(15)26-4)21-19(25)13-8-12(3)20-18(24)9-13/h5-6,8-11H,7H2,1-4H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: XEMQQXLJWSNKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methoxy-4-(3-methylbutanamido)phenyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[3-methoxy-4-(3-methylbutanamido)phenyl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-{3-methoxy-4-[(3-methylbutanoyl)amino]phenyl}-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.430142
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6004525
• LogD (pH = 7.4): 1.600417
• Log P: 1.6004531
• 摩尔折射率: 103.2436 cm^3
• 极化性: 37.357227 Å^3
• 极化表面积: 96.53 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: 4
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.6
• 极化表面积: 100.29 Å^2
• 可自由旋转的化学键: 6