5-(aminomethyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 308678
• 分子式: C5H8N4O2
• 平均质量: 156.14262
• 单一同位素质量: 156.06472552
• SMILES: c1(nc(on1)CN)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN
• InChI: InChI=1S/C5H8N4O2/c1-7-5(10)4-8-3(2-6)11-9-4/h2,6H2,1H3,(H,7,10)
• InChIKey: IHCLUHJPHXLHTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(aminomethyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-(aminomethyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-(aminomethyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

登记号

• CAS号: 1209584-76-8
• MDL号: MFCD12198462

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.497925
• LogD (pH = 7.4): -1.2904677
• Log P: -1.1962087
• 摩尔折射率: 38.1105 cm^3
• 极化性: 13.664291 Å^3
• 极化表面积: 94.04 Å^2