5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-(2H3)methyl-1H-1,3-benzodiazole; 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-(2H3)methyl-1H-1,3-benzodiazole

• ChemBase编号: 174072
• 分子式: C36H42N6O6S2
• 平均质量: 718.88528
• 单一同位素质量: 718.26072509
• SMILES: c1cc(cc2c1n(c(n2)S(=O)Cc1c(c(c(cn1)C)OC)C)C)OC.c1cc(cc2c1nc(n2C)S(=O)Cc1c(c(c(cn1)C)OC)C)OC
• Canonical SMILES: COc1ccc2c(c1)n(C)c(n2)S(=O)Cc1ncc(c(c1C)OC)C.COc1ccc2c(c1)nc(n2C)S(=O)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/2C18H21N3O3S/c1-11-9-19-15(12(2)17(11)24-5)10-25(22)18-20-14-8-13(23-4)6-7-16(14)21(18)3;1-11-9-19-15(12(2)17(11)24-5)10-25(22)18-20-14-7-6-13(23-4)8-16(14)21(18)3/h2*6-9H,10H2,1-5H3
• InChIKey: GLKMBUOPNWZBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-(^2H₃)methyl-1H-1,3-benzodiazole; 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-(^2H₃)methyl-1H-1,3-benzodiazole
• IUPAC传统名: 5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-(^2H₃)methyl-1,3-benzodiazole; 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-(^2H₃)methyl-1,3-benzodiazole
• 别名: 5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1-methyl-1H-benzimidazole-d3; 6-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1-methyl-1H-benzimidazole-d3; N-Methyl Omeprazole-d3(Mixture of isomers with the methylated nitrogens of imidazole)

登记号

• PubChem SID: 164229982
• PubChem CID: 71750505

理论计算性质

• Acid pKa: 16.672424
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5854492
• LogD (pH = 7.4): 2.656198
• Log P: 2.657185
• 摩尔折射率: 98.559 cm^3
• 极化性: 39.190792 Å^3
• 极化表面积: 66.24 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 137-140°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M324502

Labelled Omeprazole (O635000) impurity.

参考文献

• Allenmark, S., et al.: Anal. Biochem., 136, 293 (1984)
• Besancon, M., et al.: J. Biol. Chem., 272, 22438 (1984)