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

• ChemBase编号: 33436
• 分子式: C6H11N3O
• 平均质量: 141.17104
• 单一同位素质量: 141.09021199
• SMILES: n1c(noc1C)CNCC
• Canonical SMILES: CCNCc1noc(n1)C
• InChI: InChI=1S/C6H11N3O/c1-3-7-4-6-8-5(2)10-9-6/h7H,3-4H2,1-2H3
• InChIKey: DZHVDMGWCAAKHK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08691560
• PubChem SID: 160996743
• PubChem CID: 25219202

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1718862
• LogD (pH = 7.4): 0.19735457
• Log P: 0.34583145
• 摩尔折射率: 38.6221 cm^3
• 极化性: 14.278916 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false