5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole

• ChemBase编号: 176227
• 分子式: C16H15F2N3O5S
• 平均质量: 399.3692064
• 单一同位素质量: 399.07004804
• SMILES: c1c(cc2c(c1)[nH]c(n2)S(=O)(=O)Cc1nccc(c1OC)OC)OC(F)F
• Canonical SMILES: COc1c(OC)ccnc1CS(=O)(=O)c1nc2c([nH]1)ccc(c2)OC(F)F
• InChI: InChI=1S/C16H15F2N3O5S/c1-24-13-5-6-19-12(14(13)25-2)8-27(22,23)16-20-10-4-3-9(26-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
• InChIKey: FCJYMBZQIJDMMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole
• 别名: 5-Difluoromethoxy-2-[[(3,4-dimethoxy)-2-pyridyl]methylsulfonyl]-1H-benzimidazole; Pantoprazole Sulfone

登记号

• PubChem SID: 164232137
• PubChem CID: 195546

理论计算性质

• Acid pKa: 6.5117745
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2450726
• LogD (pH = 7.4): 1.6308967
• Log P: 2.2826471
• 摩尔折射率: 89.5284 cm^3
• 极化性: 36.491318 Å^3
• 极化表面积: 103.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: Purple Solid
• 熔点: 60-64°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - P183016

A metabolite of Pantoprazole (P183000), an antiulcerative, gastric pump inhibitor.