5-(difluoromethoxy)-2-({[3-(2H1)methoxy-4-(2H3)methoxy(2H2)pyridin-2-yl](2H2)methyl}sulfanyl)-1H-1,3-benzodiazole

• ChemBase编号: 176228
• 分子式: C16H15F2N3O3S
• 平均质量: 367.3704064
• 单一同位素质量: 367.0802188
• SMILES: c1c(cc2c(c1)[nH]c(n2)SCc1c(OC)c(ccn1)OC)OC(F)F
• Canonical SMILES: COc1c(nccc1OC)CSc1nc2c([nH]1)ccc(c2)OC(F)F
• InChI: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
• InChIKey: UKILEIRWOYBGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(difluoromethoxy)-2-({[3-(^2H₁)methoxy-4-(^2H₃)methoxy(^2H₂)pyridin-2-yl](^2H₂)methyl}sulfanyl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-(difluoromethoxy)-2-({[3-(^2H₁)methoxy-4-(^2H₃)methoxy(^2H₂)pyridin-2-yl](^2H₂)methyl}sulfanyl)-1H-1,3-benzodiazole
• 别名: Pantoprazole Thioether-D6; 5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]thio]-1H-benzimidazole-D6; Pantoprazole Sulfide-D7 (Major)

登记号

• PubChem SID: 164232138
• PubChem CID: 57347660

理论计算性质

• Acid pKa: 10.611473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9966562
• LogD (pH = 7.4): 3.29709
• Log P: 3.3026543
• 摩尔折射率: 88.6803 cm^3
• 极化性: 35.28366 Å^3
• 极化表面积: 69.26 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: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethanol,
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - P183022

A labelled metabolite of Pantoprazole, an antiulcerative, gastric pump inhibitor.