2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)aniline

• ChemBase编号: 308726
• 分子式: C10H11N3O
• 平均质量: 189.21384
• 单一同位素质量: 189.09021199
• SMILES: n1c(oc(n1)C)c1cc(c(cc1)C)N
• Canonical SMILES: Cc1nnc(o1)c1ccc(c(c1)N)C
• InChI: InChI=1S/C10H11N3O/c1-6-3-4-8(5-9(6)11)10-13-12-7(2)14-10/h3-5H,11H2,1-2H3
• InChIKey: RKJBPLCETAIKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)aniline
• IUPAC传统名: 2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)aniline
• 别名: 2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)aniline

登记号

• CAS号: 796070-75-2
• MDL号: MFCD11505324

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7856499
• LogD (pH = 7.4): 0.78699875
• Log P: 0.787016
• 摩尔折射率: 66.2675 cm^3
• 极化性: 20.379631 Å^3
• 极化表面积: 64.94 Å^2