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

• ChemBase编号: 307589
• 分子式: C8H13N3O
• 平均质量: 167.20832
• 单一同位素质量: 167.10586205
• SMILES: n1c(onc1CNC)C1CCC1
• Canonical SMILES: CNCc1noc(n1)C1CCC1
• InChI: InChI=1S/C8H13N3O/c1-9-5-7-10-8(12-11-7)6-3-2-4-6/h6,9H,2-5H2,1H3
• InChIKey: XXPOTQKEBKLJDA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08691636

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31590798
• LogD (pH = 7.4): 1.0030767
• Log P: 1.1314837
• 摩尔折射率: 45.8737 cm^3
• 极化性: 17.225405 Å^3
• 极化表面积: 50.95 Å^2