sodium 5-(2H3)methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide

• ChemBase编号: 168190
• 分子式: C17H18N3NaO3S
• 平均质量: 367.39789
• 单一同位素质量: 367.09665673
• SMILES: c1cc(cc2c1[n-]c(n2)[S@](=O)Cc1c(c(c(cn1)C)OC)C)OC.[Na+]
• Canonical SMILES: COc1ccc2c(c1)nc([n-]2)[S@](=O)Cc1ncc(c(c1C)OC)C.[Na+]
• InChI: InChI=1S/C17H18N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3;/q-1;+1/t24-;/m1./s1
• InChIKey: RYXPMWYHEBGTRV-GJFSDDNBSA-N

名称和登记号

名称

• IUPAC标准名: sodium 5-(^2H₃)methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide
• IUPAC传统名: sodium 5-(^2H₃)methoxy-2-[(R)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide
• 别名: Escz-d3 Sodium Salt; Esofag-d3 Sodium Salt; IZRA 40-d3 Sodium Salt; Nexiam-d3 Sodium Salt; Esomeprazole-d3 Sodium Salt; 6-(Methoxy-d3)-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole Sodium Salt; (-)-Omeprazole-d3 Sodium Salt; (S)-(-)-Omeprazole-d3 Sodium Salt; (S)-5-(Methoxy-d3)-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole Sodium Salt; (S)-Esomeprazole-d3 Sodium Salt; (S)-Omeprazole-d3 Sodium Salt

登记号

• PubChem SID: 162262322
• PubChem CID: 71316430

理论计算性质

• Acid pKa: 9.677577
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.361734
• LogD (pH = 7.4): 2.4305165
• Log P: 2.433509
• 摩尔折射率: 94.273 cm^3
• 极化性: 37.099785 Å^3
• 极化表面积: 74.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: Off-White Solid
• 熔点: 239-240°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - E668302

S-Form of Omeprazole. Gastric proton-pump inhibitor.

参考文献

• Stenhoff, H., et al.: J. Chromatogr., 734, 191 (1999)
• Johnson, D.A., et al.: Expert Opin. Pharmacother., 4, 253 (1999)