3-[(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 535667
• 分子式: C13H12N4O3
• 平均质量: 272.25938
• 单一同位素质量: 272.09094026
• SMILES: c1(nc(no1)CN1C(=O)CCc2c1cccc2)C(=O)N
• Canonical SMILES: O=C1CCc2c(N1Cc1noc(n1)C(=O)N)cccc2
• InChI: InChI=1S/C13H12N4O3/c14-12(19)13-15-10(16-20-13)7-17-9-4-2-1-3-8(9)5-6-11(17)18/h1-4H,5-7H2,(H2,14,19)
• InChIKey: XSBQJACAACOJDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-[(2-oxo-3,4-dihydroquinolin-1(2H)-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.142173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59081656
• LogD (pH = 7.4): 0.5907662
• Log P: 0.5908172
• 摩尔折射率: 70.5968 cm^3
• 极化性: 25.817553 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.66
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 3