2,2,2-trifluoroethyl N-(dimethyl-1,3-oxazol-2-yl)carbamate

• ChemBase编号: 264723
• 分子式: C8H9F3N2O3
• 平均质量: 238.1638696
• 单一同位素质量: 238.05652682
• SMILES: c1(nc(c(o1)C)C)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1oc(c(n1)C)C)OCC(F)(F)F
• InChI: InChI=1S/C8H9F3N2O3/c1-4-5(2)16-6(12-4)13-7(14)15-3-8(9,10)11/h3H2,1-2H3,(H,12,13,14)
• InChIKey: XVTVVAWOLRAVPL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22578750
• PubChem SID: 164320633
• PubChem CID: 71758726

理论计算性质

• Acid pKa: 11.669106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7424151
• LogD (pH = 7.4): 1.7423942
• Log P: 1.7424164
• 摩尔折射率: 47.9186 cm^3
• 极化性: 17.09615 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.246

产品相关信息

• 纯度: 95%