5-(benzyloxy)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

• ChemBase编号: 161841
• 分子式: C23H23N3O3S
• 平均质量: 421.51202
• 单一同位素质量: 421.14601261
• SMILES: c1cc(cc2c1[nH]c(n2)S(=O)Cc1c(c(c(cn1)C)OC)C)OCc1ccccc1
• Canonical SMILES: COc1c(C)cnc(c1C)CS(=O)c1nc2c([nH]1)ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C23H23N3O3S/c1-15-12-24-21(16(2)22(15)28-3)14-30(27)23-25-19-10-9-18(11-20(19)26-23)29-13-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,25,26)
• InChIKey: ZUFHBARHZCYCPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(benzyloxy)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-(benzyloxy)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole
• 别名: 2-[[(4-Methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-6-(phenylmethoxy)-1H-benzimidazole; 5-Benzyloxy Omeprazole

登记号

• CAS号: 1215799-39-5
• PubChem SID: 162255976
• PubChem CID: 45038309

理论计算性质

• 极化性: 46.945557 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.661034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0862093
• LogD (pH = 7.4): 4.154912
• Log P: 4.1579823
• 摩尔折射率: 118.2749 cm^3

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Red-Yellow Solid

详细说明

Toronto Research Chemicals - B287450

An intermediate in the synthesis of the metabolite of Omeprazole, an antiulcerative.