ethyl 4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanoate

• ChemBase编号: 38063
• 分子式: C18H19F3N2O5S
• 平均质量: 432.4140696
• 单一同位素质量: 432.09667738
• SMILES: c1(S(=O)(=O)CCCC(=O)OCC)nc(cc(n1)C(F)(F)F)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)CCCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)c1ccccc1OC
• InChI: InChI=1S/C18H19F3N2O5S/c1-3-28-16(24)9-6-10-29(25,26)17-22-13(11-15(23-17)18(19,20)21)12-7-4-5-8-14(12)27-2/h4-5,7-8,11H,3,6,9-10H2,1-2H3
• InChIKey: ZZJZNHIAJMFRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanoate
• IUPAC传统名: ethyl 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylsulfonyl]butanoate
• 别名: Ethyl 4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)-pyrimidin-2-yl]sulfonyl}butanoate

登记号

• MDL号: MFCD12028418
• PubChem SID: 161001370
• PubChem CID: 25220810

理论计算性质

• Acid pKa: 18.803339
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3664818
• LogD (pH = 7.4): 3.3664818
• Log P: 3.3664818
• 摩尔折射率: 98.4747 cm^3
• 极化性: 39.166485 Å^3
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false