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

• ChemBase编号: 856112
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1cc(=O)[nH]c(c1)CC)C
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NC(c1onc(n1)CC(C)C)C
• InChI: InChI=1S/C16H22N4O3/c1-5-12-7-11(8-14(21)18-12)15(22)17-10(4)16-19-13(20-23-16)6-9(2)3/h7-10H,5-6H2,1-4H3,(H,17,22)(H,18,21)
• InChIKey: TUKSLWDOBKKIPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.930527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8441522
• LogD (pH = 7.4): 1.8440373
• Log P: 1.8441542
• 摩尔折射率: 88.557 cm^3
• 极化性: 32.395992 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.25
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 6