5-chloro-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 380757
• 分子式: C19H16ClN3O3
• 平均质量: 369.80164
• 单一同位素质量: 369.08801907
• SMILES: c1(C(=O)NC(c2ccc(cc2)OC)c2ccncc2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)c1cc(Cl)c[nH]c1=O
• InChI: InChI=1S/C19H16ClN3O3/c1-26-15-4-2-12(3-5-15)17(13-6-8-21-9-7-13)23-19(25)16-10-14(20)11-22-18(16)24/h2-11,17H,1H3,(H,22,24)(H,23,25)
• InChIKey: ITVKARBVJAUUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.235685
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.556452
• LogD (pH = 7.4): 1.6556696
• Log P: 1.6628045
• 摩尔折射率: 98.7564 cm^3
• 极化性: 37.48733 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 0.6
• LOG S: -1.11
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5