ethyl {[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}formate

• ChemBase编号: 95668
• 分子式: C7H6F3N3O3S
• 平均质量: 269.2010496
• 单一同位素质量: 269.00819673
• SMILES: s1c(nnc1NC(=O)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)C(=O)Nc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C7H6F3N3O3S/c1-2-16-4(15)3(14)11-6-13-12-5(17-6)7(8,9)10/h2H2,1H3,(H,11,13,14)
• InChIKey: WCTZTHAVVADRAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl {[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}formate
• IUPAC传统名: ethyl {[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}formate
• 别名: ethyl 2-oxo-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino}acetate

登记号

• MDL号: MFCD00111799
• PubChem SID: 162082317
• PubChem CID: 2780200

理论计算性质

• Acid pKa: 9.422166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6212257
• LogD (pH = 7.4): 1.6173733
• Log P: 1.6212752
• 摩尔折射率: 52.489 cm^3
• 极化性: 18.486048 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