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

• ChemBase编号: 264726
• 分子式: C11H8F3N3O2S
• 平均质量: 303.2603296
• 单一同位素质量: 303.02893217
• SMILES: s1c(nnc1c1ccccc1)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccccc1)OCC(F)(F)F
• InChI: InChI=1S/C11H8F3N3O2S/c12-11(13,14)6-19-10(18)15-9-17-16-8(20-9)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,17,18)
• InChIKey: PMSGEOLYLKYLQC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18380595
• PubChem SID: 164320636
• PubChem CID: 50989392

理论计算性质

• Acid pKa: 11.89512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2694094
• LogD (pH = 7.4): 3.2693968
• Log P: 3.26941
• 摩尔折射率: 77.9008 cm^3
• 极化性: 24.482449 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

• 疏水性(logP): 2.787

产品相关信息

• 纯度: 95%