5-(2,4-dimethylphenoxymethyl)-1,3,4-thiadiazol-2-amine

• ChemBase编号: 311685
• 分子式: C11H13N3OS
• 平均质量: 235.30542
• 单一同位素质量: 235.07793305
• SMILES: s1c(nnc1COc1c(cc(cc1)C)C)N
• Canonical SMILES: Cc1ccc(c(c1)C)OCc1nnc(s1)N
• InChI: InChI=1S/C11H13N3OS/c1-7-3-4-9(8(2)5-7)15-6-10-13-14-11(12)16-10/h3-5H,6H2,1-2H3,(H2,12,14)
• InChIKey: MZBSWNVTBJDHRC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 119869-04-4
• MDL号: MFCD01346792

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2704253
• LogD (pH = 7.4): 2.270427
• Log P: 2.270427
• 摩尔折射率: 66.0481 cm^3
• 极化性: 24.037159 Å^3
• 极化表面积: 61.03 Å^2