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

• ChemBase编号: 405325
• 分子式: C13H15ClN4O3
• 平均质量: 310.7362
• 单一同位素质量: 310.08326804
• SMILES: c1(C(=O)N(Cc2nc(no2)CC)CC)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CCN(C(=O)c1cc(Cl)c[nH]c1=O)Cc1nc(no1)CC
• InChI: InChI=1S/C13H15ClN4O3/c1-3-10-16-11(21-17-10)7-18(4-2)13(20)9-5-8(14)6-15-12(9)19/h5-6H,3-4,7H2,1-2H3,(H,15,19)
• InChIKey: JGCQHTYJNKRXFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.237134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2051244
• LogD (pH = 7.4): 1.1994675
• Log P: 1.2051972
• 摩尔折射率: 79.007 cm^3
• 极化性: 28.819065 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.15
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5