N-(4-methoxy-3-pentanamidophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 840531
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)Nc1cc(NC(=O)CCCC)c(cc1)OC
• Canonical SMILES: CCCCC(=O)Nc1cc(ccc1OC)NC(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C19H23N3O4/c1-4-5-6-17(23)22-15-11-13(8-10-16(15)26-3)21-19(25)14-9-7-12(2)20-18(14)24/h7-11H,4-6H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: NXKFJMKNMZAMGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.211943
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9101912
• LogD (pH = 7.4): 1.9101322
• Log P: 1.9101919
• 摩尔折射率: 103.3711 cm^3
• 极化性: 37.35686 Å^3
• 极化表面积: 96.53 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: 3
• Log P: 1.06
• LOG S: -2.71
• 极化表面积: 100.29 Å^2
• 可自由旋转的化学键: 7