5-chloro-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 817906
• 分子式: C19H16ClN3O2
• 平均质量: 353.80224
• 单一同位素质量: 353.09310445
• SMILES: c1(C(=O)NC(c2ccc(cc2)C)c2ccncc2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C19H16ClN3O2/c1-12-2-4-13(5-3-12)17(14-6-8-21-9-7-14)23-18(24)15-10-16(20)19(25)22-11-15/h2-11,17H,1H3,(H,22,25)(H,23,24)
• InChIKey: NLSVLJGETJAICB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.24316
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2275457
• LogD (pH = 7.4): 2.3268566
• Log P: 2.333897
• 摩尔折射率: 97.3344 cm^3
• 极化性: 36.72214 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -1.48
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4