ethyl 5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazole-2-carboxylate

• ChemBase编号: 37856
• 分子式: C13H13N3O3S
• 平均质量: 291.32562
• 单一同位素质量: 291.06776229
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(s1)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C13H13N3O3S/c1-3-19-13(18)12-16-15-11(20-12)10(17)14-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,14,17)
• InChIKey: HKKXLSKFKJYZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazole-2-carboxylate
• IUPAC传统名: ethyl 5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazole-2-carboxylate
• 别名: Ethyl 5-{[(4-methylphenyl)amino]carbonyl}-1,3,4-thiadiazole-2-carboxylate

登记号

• MDL号: MFCD12028374
• PubChem SID: 161001163
• PubChem CID: 25220745

理论计算性质

• Acid pKa: 9.382781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2689188
• LogD (pH = 7.4): 2.2647026
• Log P: 2.2689729
• 摩尔折射率: 77.6922 cm^3
• 极化性: 28.027546 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false