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

• ChemBase编号: 309335
• 分子式: C8H13N3O
• 平均质量: 167.20832
• 单一同位素质量: 167.10586205
• SMILES: n1c(onc1CCN)C1CCC1
• Canonical SMILES: NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C8H13N3O/c9-5-4-7-10-8(12-11-7)6-2-1-3-6/h6H,1-5,9H2
• InChIKey: SCQGJGMBRAEEBU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1249309-88-3
• MDL号: MFCD14630292

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1726217
• LogD (pH = 7.4): -0.9106568
• Log P: 0.9303632
• 摩尔折射率: 45.7985 cm^3
• 极化性: 17.1507 Å^3
• 极化表面积: 64.94 Å^2