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

• ChemBase编号: 312435
• 分子式: C12H15N3OS
• 平均质量: 249.332
• 单一同位素质量: 249.09358312
• SMILES: s1c(nnc1CCOc1cc(cc(c1)C)C)N
• Canonical SMILES: Cc1cc(OCCc2nnc(s2)N)cc(c1)C
• InChI: InChI=1S/C12H15N3OS/c1-8-5-9(2)7-10(6-8)16-4-3-11-14-15-12(13)17-11/h5-7H,3-4H2,1-2H3,(H2,13,15)
• InChIKey: QHJVQWRXZYLHJN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 915920-78-4
• MDL号: MFCD08691922

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: 25.791937 Å^3
• 极化表面积: 61.03 Å^2