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

• ChemBase编号: 309753
• 分子式: C5H9N3O
• 平均质量: 127.14446
• 单一同位素质量: 127.07456192
• SMILES: n1c(noc1)CCNC
• Canonical SMILES: CNCCc1nocn1
• InChI: InChI=1S/C5H9N3O/c1-6-3-2-5-7-4-9-8-5/h4,6H,2-3H2,1H3
• InChIKey: KOMJKGAWCSYGCB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16712702

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3058605
• LogD (pH = 7.4): -2.0279622
• Log P: -0.051038574
• 摩尔折射率: 34.1322 cm^3
• 极化性: 12.452736 Å^3
• 极化表面积: 50.95 Å^2