methyl 4-{[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methoxy}benzoate

• ChemBase编号: 93659
• 分子式: C17H14F6N2O5
• 平均质量: 440.2938792
• 单一同位素质量: 440.08069088
• SMILES: n1c(cc(nc1COc1ccc(cc1)C(=O)OC)OCC(F)(F)F)OCC(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(cc1)OCc1nc(OCC(F)(F)F)cc(n1)OCC(F)(F)F
• InChI: InChI=1S/C17H14F6N2O5/c1-27-15(26)10-2-4-11(5-3-10)28-7-12-24-13(29-8-16(18,19)20)6-14(25-12)30-9-17(21,22)23/h2-6H,7-9H2,1H3
• InChIKey: HRRLEWDNXZBWQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methoxy}benzoate
• IUPAC传统名: methyl 4-{[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methoxy}benzoate
• 别名: Methyl 4-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl)methoxyl]benzoate

登记号

• MDL号: MFCD04039220
• PubChem SID: 162080344
• PubChem CID: 2782654

理论计算性质

• Acid pKa: 19.524424
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.853321
• LogD (pH = 7.4): 4.853334
• Log P: 4.8533344
• 摩尔折射率: 89.7877 cm^3
• 极化性: 33.02144 Å^3
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant