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

• ChemBase编号: 393687
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: c1(C(=O)N(Cc2nc(no2)COC)CC)cc(=O)[nH]c(c1)C
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1cc(C)[nH]c(=O)c1)CC
• InChI: InChI=1S/C14H18N4O4/c1-4-18(7-13-16-11(8-21-3)17-22-13)14(20)10-5-9(2)15-12(19)6-10/h5-6H,4,7-8H2,1-3H3,(H,15,19)
• InChIKey: RBOWCJWLQSXTOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.96688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19489151
• LogD (pH = 7.4): -0.19499695
• Log P: -0.19488937
• 摩尔折射率: 81.8613 cm^3
• 极化性: 29.549046 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: -1.27
• LOG S: -1.66
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 6