4-(methoxymethyl)-6-[3-(trifluoromethoxy)phenyl]pyrimidine

• ChemBase编号: 817236
• 分子式: C13H11F3N2O2
• 平均质量: 284.2338496
• 单一同位素质量: 284.07726226
• SMILES: C(Oc1cc(c2ncnc(c2)COC)ccc1)(F)(F)F
• Canonical SMILES: COCc1ncnc(c1)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C13H11F3N2O2/c1-19-7-10-6-12(18-8-17-10)9-3-2-4-11(5-9)20-13(14,15)16/h2-6,8H,7H2,1H3
• InChIKey: CRXZBRJUHISXBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-6-[3-(trifluoromethoxy)phenyl]pyrimidine
• IUPAC传统名: 4-(methoxymethyl)-6-[3-(trifluoromethoxy)phenyl]pyrimidine
• 别名: 4-(methoxymethyl)-6-[3-(trifluoromethoxy)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4711611
• LogD (pH = 7.4): 3.4711711
• Log P: 3.4711714
• 摩尔折射率: 61.6017 cm^3
• 极化性: 25.619957 Å^3
• 极化表面积: 44.24 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.08
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 5