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

• ChemBase编号: 527826
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1[nH]c(=O)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(=O)[nH]1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H20N4O3/c1-4-19(15(21)11-6-5-7-13(20)16-11)9-12-17-14(22-18-12)8-10(2)3/h5-7,10H,4,8-9H2,1-3H3,(H,16,20)
• InChIKey: MWRODTDWUDUJDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.56691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3960078
• LogD (pH = 7.4): 1.3933496
• Log P: 1.3960422
• 摩尔折射率: 84.6714 cm^3
• 极化性: 30.565702 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 0.18
• LOG S: -2.88
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6