[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amine

• ChemBase编号: 307590
• 分子式: C9H15N3O
• 平均质量: 181.2349
• 单一同位素质量: 181.12151212
• SMILES: n1c(onc1CNCC)C1CCC1
• Canonical SMILES: CCNCc1noc(n1)C1CCC1
• InChI: InChI=1S/C9H15N3O/c1-2-10-6-8-11-9(13-12-8)7-4-3-5-7/h7,10H,2-6H2,1H3
• InChIKey: VPCZENLSAGIQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amine
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine

登记号

• MDL号: MFCD08691637

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0299411
• LogD (pH = 7.4): 1.3347505
• Log P: 1.4812678
• 摩尔折射率: 50.6223 cm^3
• 极化性: 19.058853 Å^3
• 极化表面积: 50.95 Å^2