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

• ChemBase编号: 307374
• 分子式: C8H13N3O
• 平均质量: 167.20832
• 单一同位素质量: 167.10586205
• SMILES: n1c(onc1CNCC)C1CC1
• Canonical SMILES: CCNCc1noc(n1)C1CC1
• InChI: InChI=1S/C8H13N3O/c1-2-9-5-7-10-8(12-11-7)6-3-4-6/h6,9H,2-5H2,1H3
• InChIKey: BXEFKXYKPAWXTD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08691584

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.450174
• LogD (pH = 7.4): 0.91451323
• Log P: 1.0610286
• 摩尔折射率: 46.0213 cm^3
• 极化性: 17.225405 Å^3
• 极化表面积: 50.95 Å^2