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

• ChemBase编号: 310432
• 分子式: C5H9N3O
• 平均质量: 127.14446
• 单一同位素质量: 127.07456192
• SMILES: n1c(noc1C)CNC
• Canonical SMILES: CNCc1noc(n1)C
• InChI: InChI=1S/C5H9N3O/c1-4-7-5(3-6-2)8-9-4/h6H,3H2,1-2H3
• InChIKey: FJWWBBDDWORPFD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1082766-58-2
• MDL号: MFCD11505348

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4576325
• LogD (pH = 7.4): -0.13405731
• Log P: -0.003952619
• 摩尔折射率: 33.8735 cm^3
• 极化性: 12.451667 Å^3
• 极化表面积: 50.95 Å^2