N-{[2-(benzyloxy)phenyl]methyl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 458425
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCc1c(OCc2ccccc2)cccc1
• Canonical SMILES: O=C(c1cccn(c1=O)C)NCc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C21H20N2O3/c1-23-13-7-11-18(21(23)25)20(24)22-14-17-10-5-6-12-19(17)26-15-16-8-3-2-4-9-16/h2-13H,14-15H2,1H3,(H,22,24)
• InChIKey: WJMSFECKKMGWBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(benzyloxy)phenyl]methyl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(benzyloxy)phenyl]methyl}-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-[2-(benzyloxy)benzyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.006437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5357895
• LogD (pH = 7.4): 2.5357895
• Log P: 2.5357895
• 摩尔折射率: 101.4236 cm^3
• 极化性: 38.369892 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.54
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6