6-[(tert-butyldimethylsilyl)oxy]-2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole

• ChemBase编号: 163345
• 分子式: C22H28F3N3O3SSi
• 平均质量: 499.6217296
• 单一同位素质量: 499.15727396
• SMILES: c1c(ccc2c1[nH]c(n2)S(=O)Cc1c(c(ccn1)OCC(F)(F)F)C)O[Si](C)(C)C(C)(C)C
• Canonical SMILES: O=S(c1nc2c([nH]1)cc(cc2)O[Si](C(C)(C)C)(C)C)Cc1nccc(c1C)OCC(F)(F)F
• InChI: InChI=1S/C22H28F3N3O3SSi/c1-14-18(26-10-9-19(14)30-13-22(23,24)25)12-32(29)20-27-16-8-7-15(11-17(16)28-20)31-33(5,6)21(2,3)4/h7-11H,12-13H2,1-6H3,(H,27,28)
• InChIKey: ZZJAXCWRAVWBSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(tert-butyldimethylsilyl)oxy]-2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-[(tert-butyldimethylsilyl)oxy]-2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-3H-1,3-benzodiazole
• 别名: 6-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole; 5-O-tert-Butyldimethylsilyl 5-Hydroxy Lansoprazole

登记号

• CAS号: 1246814-74-3
• PubChem SID: 162257480
• PubChem CID: 71314405

理论计算性质

• Acid pKa: 9.359237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8281894
• LogD (pH = 7.4): 4.842989
• Log P: 4.8474
• 摩尔折射率: 119.437 cm^3
• 极化性: 48.76615 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: White Solid

详细说明

Toronto Research Chemicals - B691295

Protected Lansoprazole metabolite.