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

• ChemBase编号: 172924
• 分子式: C26H30N4O5S
• 平均质量: 510.6052
• 单一同位素质量: 510.19369108
• SMILES: c1cc(cc2c1n(c(n2)S(=O)(=O)Cc1c(c(c(cn1)C)OC)C)Cc1c(c(c(cn1)C)OC)C)OC
• Canonical SMILES: COc1ccc2c(c1)nc(n2Cc1ncc(c(c1C)OC)C)S(=O)(=O)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C26H30N4O5S/c1-15-11-27-21(17(3)24(15)34-6)13-30-23-9-8-19(33-5)10-20(23)29-26(30)36(31,32)14-22-18(4)25(35-7)16(2)12-28-22/h8-12H,13-14H2,1-7H3
• InChIKey: GAIYXRXEEIZGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfonyl]-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfonyl]-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,3-benzodiazole
• 别名: 1-[(4-Methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfonyl]-1H-benzimidazole; Omeprazole Impurity; N-(4-Methoxy-3,5-dimethyl-2-pyridinyl)methyl Omeprazole Sulfone

登记号

• PubChem SID: 164228834
• PubChem CID: 71750072

理论计算性质

• Acid pKa: 15.806837
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.917323
• LogD (pH = 7.4): 4.0174804
• Log P: 4.2215233
• 摩尔折射率: 136.5145 cm^3
• 极化性: 54.414455 Å^3
• 极化表面积: 105.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - M262320

Omeprazole (O635000) impurity.