5-(5-methylthiophen-3-yl)-1,3,4-oxadiazol-2-amine

• ChemBase编号: 311177
• 分子式: C7H7N3OS
• 平均质量: 181.21498
• 单一同位素质量: 181.03098286
• SMILES: c1(c2cc(sc2)C)oc(nn1)N
• Canonical SMILES: Nc1nnc(o1)c1csc(c1)C
• InChI: InChI=1S/C7H7N3OS/c1-4-2-5(3-12-4)6-9-10-7(8)11-6/h2-3H,1H3,(H2,8,10)
• InChIKey: QMGRQOMIDRJTIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methylthiophen-3-yl)-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-(5-methylthiophen-3-yl)-1,3,4-oxadiazol-2-amine
• 别名: 5-(5-methyl-3-thienyl)-1,3,4-oxadiazol-2-amine

登记号

• CAS号: 915922-24-6
• MDL号: MFCD08691743

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2610824
• LogD (pH = 7.4): 1.2610809
• Log P: 1.2610826
• 摩尔折射率: 58.421 cm^3
• 极化性: 17.336054 Å^3
• 极化表面积: 64.94 Å^2