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

• ChemBase编号: 308724
• 分子式: C4H4ClN3O2
• 平均质量: 161.54646
• 单一同位素质量: 160.99920406
• SMILES: c1(nc(on1)CCl)C(=O)N
• Canonical SMILES: ClCc1onc(n1)C(=O)N
• InChI: InChI=1S/C4H4ClN3O2/c5-1-2-7-4(3(6)9)8-10-2/h1H2,(H2,6,9)
• InChIKey: VCIBOISGTFEYJI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 34879-29-3
• MDL号: MFCD12198474

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.05487804
• LogD (pH = 7.4): 0.05487345
• Log P: 0.0548781
• 摩尔折射率: 34.6073 cm^3
• 极化性: 12.306999 Å^3
• 极化表面积: 82.01 Å^2