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

• ChemBase编号: 37770
• 分子式: C12H10ClN3O3S
• 平均质量: 311.7441
• 单一同位素质量: 311.01313988
• SMILES: s1c(nnc1C(=O)Nc1cccc(c1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(s1)C(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C12H10ClN3O3S/c1-2-19-12(18)11-16-15-10(20-11)9(17)14-8-5-3-4-7(13)6-8/h3-6H,2H2,1H3,(H,14,17)
• InChIKey: GTHOZWWMULLFCI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12028274
• PubChem SID: 161001077
• PubChem CID: 25220649

理论计算性质

• Acid pKa: 8.454601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3591383
• LogD (pH = 7.4): 2.3247972
• Log P: 2.359596
• 摩尔折射率: 77.4558 cm^3
• 极化性: 28.222082 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