N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 490337
• 分子式: C18H14ClN3O2
• 平均质量: 339.77566
• 单一同位素质量: 339.07745438
• SMILES: C(=O)(NC(c1ccc(cc1)Cl)c1ccncc1)c1[nH]c(=O)ccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccncc1)NC(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C18H14ClN3O2/c19-14-6-4-12(5-7-14)17(13-8-10-20-11-9-13)22-18(24)15-2-1-3-16(23)21-15/h1-11,17H,(H,21,23)(H,22,24)
• InChIKey: QIOWCFSCCJGDET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.573183
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8499931
• LogD (pH = 7.4): 1.9521719
• Log P: 1.9563074
• 摩尔折射率: 93.6128 cm^3
• 极化性: 34.98434 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: 1.12
• LOG S: -1.33
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4