2,2,2-trifluoroethyl N-(5-methyl-1,2-oxazol-3-yl)carbamate

• ChemBase编号: 251966
• 分子式: C7H7F3N2O3
• 平均质量: 224.1372896
• 单一同位素质量: 224.04087675
• SMILES: c1(noc(c1)C)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1noc(c1)C)OCC(F)(F)F
• InChI: InChI=1S/C7H7F3N2O3/c1-4-2-5(12-15-4)11-6(13)14-3-7(8,9)10/h2H,3H2,1H3,(H,11,12,13)
• InChIKey: UVBWNZYCADZTSK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07841694
• PubChem SID: 164307876
• PubChem CID: 8902207

理论计算性质

• Acid pKa: 12.391193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9439076
• LogD (pH = 7.4): 1.9439036
• Log P: 1.9439079
• 摩尔折射率: 44.8999 cm^3
• 极化性: 15.406929 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

• 熔点: 105 - 107°C
• 疏水性(logP): 1.803

产品相关信息

• 纯度: 95%