2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(6-methylquinolin-5-yl)methyl]acetamide

• ChemBase编号: 683534
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(nonc1C)CC(=O)NCc1c2c(nccc2)ccc1C
• Canonical SMILES: O=C(Cc1nonc1C)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C16H16N4O2/c1-10-5-6-14-12(4-3-7-17-14)13(10)9-18-16(21)8-15-11(2)19-22-20-15/h3-7H,8-9H2,1-2H3,(H,18,21)
• InChIKey: VASKAQCQZVPUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(6-methylquinolin-5-yl)methyl]acetamide
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(6-methylquinolin-5-yl)methyl]acetamide
• 别名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(6-methylquinolin-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.824168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5016688
• LogD (pH = 7.4): 1.5289818
• Log P: 1.5293425
• 摩尔折射率: 82.2497 cm^3
• 极化性: 31.899817 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.93
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4