benzyl N-{[5-(trifluoromethyl)pyrimidin-2-yl]methyl}carbamate

• ChemBase编号: 801330
• 分子式: C14H12F3N3O2
• 平均质量: 311.2591896
• 单一同位素质量: 311.0881613
• SMILES: N(C(=O)OCc1ccccc1)Cc1ncc(cn1)C(F)(F)F
• Canonical SMILES: O=C(OCc1ccccc1)NCc1ncc(cn1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N3O2/c15-14(16,17)11-6-18-12(19-7-11)8-20-13(21)22-9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,20,21)
• InChIKey: HVIMXAUIBQNOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-{[5-(trifluoromethyl)pyrimidin-2-yl]methyl}carbamate
• IUPAC传统名: benzyl N-{[5-(trifluoromethyl)pyrimidin-2-yl]methyl}carbamate
• 别名: BENZYL [5-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]METHYLCARBAMATE

理论计算性质

• Acid pKa: 11.624953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.734045
• LogD (pH = 7.4): 2.7340221
• Log P: 2.734046
• 摩尔折射率: 72.3601 cm^3
• 极化性: 26.766937 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%