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

• ChemBase编号: 307379
• 分子式: C10H11N3O
• 平均质量: 189.21384
• 单一同位素质量: 189.09021199
• SMILES: n1c(onc1CCN)c1ccccc1
• Canonical SMILES: NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C10H11N3O/c11-7-6-9-12-10(14-13-9)8-4-2-1-3-5-8/h1-5H,6-7,11H2
• InChIKey: LJMZXFYUBAAYIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethan-1-amine
• IUPAC传统名: 2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethanamine
• 别名: 2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethanamine

登记号

• CAS号: 691841-02-8
• MDL号: MFCD11584206

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4634978
• LogD (pH = 7.4): -0.19761673
• Log P: 1.6382664
• 摩尔折射率: 64.4592 cm^3
• 极化性: 20.843042 Å^3
• 极化表面积: 64.94 Å^2