4-(methoxymethyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidine

• ChemBase编号: 763091
• 分子式: C15H13F3N2O
• 平均质量: 294.2717296
• 单一同位素质量: 294.09799771
• SMILES: C(c1ccc(/C=C/c2ncnc(c2)COC)cc1)(F)(F)F
• Canonical SMILES: COCc1ncnc(c1)/C=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N2O/c1-21-9-14-8-13(19-10-20-14)7-4-11-2-5-12(6-3-11)15(16,17)18/h2-8,10H,9H2,1H3/b7-4+
• InChIKey: JUFPCFRAIOEWBK-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidine
• IUPAC传统名: 4-(methoxymethyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidine
• 别名: 4-(methoxymethyl)-6-{(E)-2-[4-(trifluoromethyl)phenyl]vinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4583178
• LogD (pH = 7.4): 3.4583344
• Log P: 3.4583347
• 摩尔折射率: 74.7486 cm^3
• 极化性: 27.128754 Å^3
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.89
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 5