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

• ChemBase编号: 722800
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c1(nc(no1)CN1C(=O)CCc2c1cccc2)C(=O)N(C)C
• Canonical SMILES: O=C1CCc2c(N1Cc1noc(n1)C(=O)N(C)C)cccc2
• InChI: InChI=1S/C15H16N4O3/c1-18(2)15(21)14-16-12(17-22-14)9-19-11-6-4-3-5-10(11)7-8-13(19)20/h3-6H,7-9H2,1-2H3
• InChIKey: MZVHJIIXAPNKLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.061991
• LogD (pH = 7.4): 1.061991
• Log P: 1.061991
• 摩尔折射率: 80.3902 cm^3
• 极化性: 29.46946 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 0.86
• LOG S: -2.12
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3