2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1H-1,3-benzodiazole

• ChemBase编号: 172211
• 分子式: C16H14F3N3O3S
• 平均质量: 385.3608696
• 单一同位素质量: 385.07079698
• SMILES: c1cccc2c1[nH]c(n2)S(=O)(=O)Cc1c(c(ccn1)OCC(F)(F)F)C
• Canonical SMILES: Cc1c(ccnc1CS(=O)(=O)c1nc2c([nH]1)cccc2)OCC(F)(F)F
• InChI: InChI=1S/C16H14F3N3O3S/c1-10-13(20-7-6-14(10)25-9-16(17,18)19)8-26(23,24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
• InChIKey: TVMJMCGRSSSSDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1H-1,3-benzodiazole
• 别名: 2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfonyl]-1H-benzimidazole; AG 1813; Lansoprazole Sulfone

登记号

• CAS号: 131926-99-3
• PubChem SID: 164228121
• PubChem CID: 10385385

理论计算性质

• Acid pKa: 6.31889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.076583
• LogD (pH = 7.4): 2.4173176
• Log P: 3.139749
• 摩尔折射率: 87.0844 cm^3
• 极化性: 34.76814 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid
• 熔点: 207°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - L175026

A metabolite of Lansoprazole, as gastric pump inhibitor.

参考文献

• De Morais, S., et al.: Mol. Pharmacol., 46, 594 (1994)
• Spencer, C., et al.: Drugs, 48, 404 (1994)
• Pearce, R., et al.: J. Pharmacol. Exp. Ther., 277, 805 (1994)
• Tassaneeyakul, W., et al.: Br. J. Clin. Pharmacol., 49, 139 (1994)