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

• ChemBase编号: 310400
• 分子式: C5H9N3O
• 平均质量: 127.14446
• 单一同位素质量: 127.07456192
• SMILES: n1nc(oc1CNC)C
• Canonical SMILES: CNCc1nnc(o1)C
• InChI: InChI=1S/C5H9N3O/c1-4-7-8-5(9-4)3-6-2/h6H,3H2,1-2H3
• InChIKey: UBJBBIDQROEAMU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 887405-27-8
• MDL号: MFCD09055379

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9180298
• LogD (pH = 7.4): -1.4764487
• Log P: -1.2907344
• 摩尔折射率: 33.9993 cm^3
• 极化性: 12.451672 Å^3
• 极化表面积: 50.95 Å^2