2,2,2-trifluoroethyl N-(3-phenyl-1,2,4-thiadiazol-5-yl)carbamate

• ChemBase编号: 264740
• 分子式: C11H8F3N3O2S
• 平均质量: 303.2603296
• 单一同位素质量: 303.02893217
• SMILES: n1c(NC(=O)OCC(F)(F)F)snc1c1ccccc1
• Canonical SMILES: O=C(Nc1snc(n1)c1ccccc1)OCC(F)(F)F
• InChI: InChI=1S/C11H8F3N3O2S/c12-11(13,14)6-19-10(18)16-9-15-8(17-20-9)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16,17,18)
• InChIKey: KILREJRXNFDMHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(3-phenyl-1,2,4-thiadiazol-5-yl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(3-phenyl-1,2,4-thiadiazol-5-yl)carbamate
• 别名: 2,2,2-trifluoroethyl N-(3-phenyl-1,2,4-thiadiazol-5-yl)carbamate

登记号

• MDL号: MFCD20501890
• PubChem SID: 164320650
• PubChem CID: 54592539

理论计算性质

• Acid pKa: 11.854849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1082916
• LogD (pH = 7.4): 4.108278
• Log P: 4.1082926
• 摩尔折射率: 77.9008 cm^3
• 极化性: 24.48091 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 230 - 232°C
• 疏水性(logP): 2.879

产品相关信息

• 纯度: 95%