[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methanamine

• ChemBase编号: 308767
• 分子式: C8H9N3OS
• 平均质量: 195.24156
• 单一同位素质量: 195.04663292
• SMILES: n1c(onc1CN)Cc1sccc1
• Canonical SMILES: NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C8H9N3OS/c9-5-7-10-8(12-11-7)4-6-2-1-3-13-6/h1-3H,4-5,9H2
• InChIKey: RNHNLXIDVUYOAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methanamine
• IUPAC传统名: [5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methanamine
• 别名: 1-[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methanamine

登记号

• CAS号: 1208409-04-4
• MDL号: MFCD12198478

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6278355
• LogD (pH = 7.4): 0.98497534
• Log P: 1.3213613
• 摩尔折射率: 50.7107 cm^3
• 极化性: 18.865849 Å^3
• 极化表面积: 64.94 Å^2