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

• ChemBase编号: 485553
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(=O)Nc2c(NC(=O)C(C)C)cc(cc2)OC)cc(=O)[nH]c(c1)C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)C)NC(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C18H21N3O4/c1-10(2)17(23)21-15-9-13(25-4)5-6-14(15)20-18(24)12-7-11(3)19-16(22)8-12/h5-10H,1-4H3,(H,19,22)(H,20,24)(H,21,23)
• InChIKey: AKFZLLLUPYRASM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methoxy-2-(2-methylpropanamido)phenyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[4-methoxy-2-(2-methylpropanamido)phenyl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[2-(isobutyrylamino)-4-methoxyphenyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.423823
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.411851
• LogD (pH = 7.4): 1.4118149
• Log P: 1.4118516
• 摩尔折射率: 98.6685 cm^3
• 极化性: 35.521194 Å^3
• 极化表面积: 96.53 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: 4
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.35
• 极化表面积: 100.29 Å^2
• 可自由旋转的化学键: 5