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

• ChemBase编号: 308770
• 分子式: C4H6N4O2
• 平均质量: 142.11604
• 单一同位素质量: 142.04907545
• SMILES: c1(nc(on1)CN)C(=O)N
• Canonical SMILES: NCc1onc(n1)C(=O)N
• InChI: InChI=1S/C4H6N4O2/c5-1-2-7-4(3(6)9)8-10-2/h1,5H2,(H2,6,9)
• InChIKey: UGBKIASKQJZAFA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 893752-05-1
• MDL号: MFCD06804315

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.733769
• LogD (pH = 7.4): -1.5261102
• Log P: -1.4317956
• 摩尔折射率: 33.2138 cm^3
• 极化性: 11.863606 Å^3
• 极化表面积: 108.03 Å^2