5-[2-(2,4-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase编号: 312079
• 分子式: C12H15N3OS
• 平均质量: 249.332
• 单一同位素质量: 249.09358312
• SMILES: s1c(nnc1CCOc1c(cc(cc1)C)C)N
• Canonical SMILES: Cc1ccc(c(c1)C)OCCc1nnc(s1)N
• InChI: InChI=1S/C12H15N3OS/c1-8-3-4-10(9(2)7-8)16-6-5-11-14-15-12(13)17-11/h3-4,7H,5-6H2,1-2H3,(H2,13,15)
• InChIKey: WLZCVSUCUMRJHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2,4-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-[2-(2,4-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine
• 别名: 5-[2-(2,4-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine

登记号

• CAS号: 915920-94-4
• MDL号: MFCD08691804

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.507423
• LogD (pH = 7.4): 2.5074396
• Log P: 2.5074399
• 摩尔折射率: 70.7475 cm^3
• 极化性: 25.792109 Å^3
• 极化表面积: 61.03 Å^2