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

• ChemBase编号: 710865
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H18N4O4/c1-4-12-10(2)8-11(17(23)21(12)3)15(22)18-9-14-19-16(25-20-14)13-6-5-7-24-13/h5-8H,4,9H2,1-3H3,(H,18,22)
• InChIKey: NAPJFHSIOXLRTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3609915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4257296
• LogD (pH = 7.4): 1.4257255
• Log P: 1.4257299
• 摩尔折射率: 102.5922 cm^3
• 极化性: 34.126976 Å^3
• 极化表面积: 101.47 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: 1.14
• LOG S: -2.67
• 极化表面积: 103.16 Å^2
• 可自由旋转的化学键: 5