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

• ChemBase编号: 175890
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1cc(cc2c1[nH]c(n2)SCc1c(c(c(cn1)C)OC)C)OC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)SCc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
• InChIKey: XURCIPRUUASYLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(^2H₃)methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-(^2H₃)methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole
• 别名: 6-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]thio]-1H-benzimidazole-d3; 2-[[(3,5-Dimethyl-4-methoxy-2-pyridyl)methyl]thio]-5-methoxybenzimidazole-d3; Pyrmetazole-d3; Ufiprazole-d3; Omeprazole-d3 Sulfide

登记号

• CAS号: 922730-98-1
• PubChem SID: 164231800
• PubChem CID: 45040155

理论计算性质

• Acid pKa: 10.749114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4761665
• LogD (pH = 7.4): 3.4850605
• Log P: 3.56041
• 摩尔折射率: 92.2906 cm^3
• 极化性: 36.811893 Å^3
• 极化表面积: 60.03 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: Chloroform; Ethyl Acetate; Methanol
• 外观: Yellow Solid
• 熔点: 116-118°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - O635022

A metabolite of Omeprazole.