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

• ChemBase编号: 263964
• 分子式: C11H14F3N3O2S
• 平均质量: 309.3079696
• 单一同位素质量: 309.07588236
• SMILES: s1c(nnc1C1CCCCC1)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1nnc(s1)C1CCCCC1)OCC(F)(F)F
• InChI: InChI=1S/C11H14F3N3O2S/c12-11(13,14)6-19-10(18)15-9-17-16-8(20-9)7-4-2-1-3-5-7/h7H,1-6H2,(H,15,17,18)
• InChIKey: BELBFCBNEBEPRM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13196215
• PubChem SID: 164319874
• PubChem CID: 45792459

理论计算性质

• Acid pKa: 11.907269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4812057
• LogD (pH = 7.4): 3.4811938
• Log P: 3.4812067
• 摩尔折射率: 68.4421 cm^3
• 极化性: 24.587927 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: 182 - 184°C
• 疏水性(logP): 3.309

产品相关信息

• 纯度: 95%