2,2,2-trifluoroethyl N-[3-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]carbamate

• ChemBase编号: 264761
• 分子式: C15H14F3N3O3
• 平均质量: 341.2851696
• 单一同位素质量: 341.09872598
• SMILES: c1([nH]c(=O)cc(n1)CC)c1cc(NC(=O)OCC(F)(F)F)ccc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1cccc(c1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C15H14F3N3O3/c1-2-10-7-12(22)21-13(19-10)9-4-3-5-11(6-9)20-14(23)24-8-15(16,17)18/h3-7H,2,8H2,1H3,(H,20,23)(H,19,21,22)
• InChIKey: CGEIGMXVGXDRKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-[3-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamate
• 别名: 2,2,2-trifluoroethyl N-[3-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]carbamate

登记号

• MDL号: MFCD18785447
• PubChem SID: 164320671
• PubChem CID: 52908167

理论计算性质

• Acid pKa: 10.614146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8817787
• LogD (pH = 7.4): 2.8815484
• Log P: 2.8817832
• 摩尔折射率: 82.3 cm^3
• 极化性: 29.190256 Å^3
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.26

产品相关信息

• 纯度: 95%