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

• ChemBase编号: 528686
• 分子式: C15H19ClN4O3
• 平均质量: 338.78936
• 单一同位素质量: 338.11456817
• SMILES: c1(C(=O)N(Cc2nc(on2)CC(C)C)CC)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CCN(C(=O)c1c[nH]c(=O)c(c1)Cl)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H19ClN4O3/c1-4-20(8-12-18-13(23-19-12)5-9(2)3)15(22)10-6-11(16)14(21)17-7-10/h6-7,9H,4-5,8H2,1-3H3,(H,17,21)
• InChIKey: UNUYQOSHYQAKDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9332948
• LogD (pH = 7.4): 1.9277083
• Log P: 1.9333671
• 摩尔折射率: 88.1566 cm^3
• 极化性: 32.470184 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: 0.97
• LOG S: -2.5
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6