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

• ChemBase编号: 309258
• 分子式: C8H13N3O
• 平均质量: 167.20832
• 单一同位素质量: 167.10586205
• SMILES: n1c(onc1CCNC)C1CC1
• Canonical SMILES: CNCCc1noc(n1)C1CC1
• InChI: InChI=1S/C8H13N3O/c1-9-5-4-7-10-8(12-11-7)6-2-3-6/h6,9H,2-5H2,1H3
• InChIKey: YDSFBCWTCJYRNB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1227465-59-9
• MDL号: MFCD14702885

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3549817
• LogD (pH = 7.4): -1.0839404
• Log P: 0.90202487
• 摩尔折射率: 45.9721 cm^3
• 极化性: 17.150698 Å^3
• 极化表面积: 50.95 Å^2