5-acetyl-N,6-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 788074
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N(Cc1nc(no1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1cc(C(=O)C)c([nH]c1=O)C)C
• InChI: InChI=1S/C20H20N4O4/c1-11-6-5-7-14(8-11)18-22-17(28-23-18)10-24(4)20(27)16-9-15(13(3)25)12(2)21-19(16)26/h5-9H,10H2,1-4H3,(H,21,26)
• InChIKey: MPGPFHLFMAPALF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N,6-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-acetyl-N,6-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-acetyl-N,6-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.1888895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9846729
• LogD (pH = 7.4): 1.9840364
• Log P: 1.9846811
• 摩尔折射率: 116.1126 cm^3
• 极化性: 39.044044 Å^3
• 极化表面积: 105.4 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: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.51
• 极化表面积: 109.16 Å^2
• 可自由旋转的化学键: 5