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

• ChemBase编号: 264599
• 分子式: C14H12F3N3O3
• 平均质量: 327.2585896
• 单一同位素质量: 327.08307592
• SMILES: c1(nc([nH]c(=O)c1)C)c1ccc(NC(=O)OCC(F)(F)F)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nc(C)[nH]c(=O)c1)OCC(F)(F)F
• InChI: InChI=1S/C14H12F3N3O3/c1-8-18-11(6-12(21)19-8)9-2-4-10(5-3-9)20-13(22)23-7-14(15,16)17/h2-6H,7H2,1H3,(H,20,22)(H,18,19,21)
• InChIKey: CQNHYRBNSXQCOD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20731088
• PubChem SID: 164320509
• PubChem CID: 56828014

理论计算性质

• Acid pKa: 11.538259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6009035
• LogD (pH = 7.4): 1.60089
• Log P: 1.6009183
• 摩尔折射率: 76.9695 cm^3
• 极化性: 27.456661 Å^3
• 极化表面积: 79.79 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: 246 - 248°C
• 疏水性(logP): 1.731

产品相关信息

• 纯度: 95%