N-[3-(4-methoxyphenyl)propyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 836808
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C17H20N2O3/c1-19-12-14(7-10-16(19)20)17(21)18-11-3-4-13-5-8-15(22-2)9-6-13/h5-10,12H,3-4,11H2,1-2H3,(H,18,21)
• InChIKey: CGYQLYDZGSTISN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[3-(4-methoxyphenyl)propyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.456142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3923562
• LogD (pH = 7.4): 1.392357
• Log P: 1.392357
• 摩尔折射率: 86.0919 cm^3
• 极化性: 32.466835 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: 1.13
• LOG S: -2.36
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6