benzyl N-{[4-formyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}carbamate

• ChemBase编号: 803711
• 分子式: C15H12F3N3O3
• 平均质量: 339.2692896
• 单一同位素质量: 339.08307592
• SMILES: N(C(=O)OCc1ccccc1)Cc1nc(cc(n1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1nc(CNC(=O)OCc2ccccc2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F3N3O3/c16-15(17,18)12-6-11(8-22)20-13(21-12)7-19-14(23)24-9-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,19,23)
• InChIKey: ARRNZAACGVNEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-{[4-formyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}carbamate
• IUPAC传统名: benzyl N-{[4-formyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}carbamate
• 别名: BENZYL ([4-FORMYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]METHYL)CARBAMATE

理论计算性质

• Acid pKa: 11.558038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.603365
• LogD (pH = 7.4): 3.6033378
• Log P: 3.6033654
• 摩尔折射率: 78.1869 cm^3
• 极化性: 28.743423 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%