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

• ChemBase编号: 308119
• 分子式: C10H11N3O2
• 平均质量: 205.21324
• 单一同位素质量: 205.08512661
• SMILES: n1c(oc(n1)C)c1cc(c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)c1nnc(o1)C
• InChI: InChI=1S/C10H11N3O2/c1-6-12-13-10(15-6)7-3-4-9(14-2)8(11)5-7/h3-5H,11H2,1-2H3
• InChIKey: HUGVMNXPVROVGY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 5306-42-3
• MDL号: MFCD09028318

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11422792
• LogD (pH = 7.4): 0.11590192
• Log P: 0.1159233
• 摩尔折射率: 67.6895 cm^3
• 极化性: 21.148035 Å^3
• 极化表面积: 74.17 Å^2