{5-[(acetyloxy)methyl]-4-methoxy-3-methylpyridin-2-yl}methyl acetate

• ChemBase编号: 162146
• 分子式: C13H17NO5
• 平均质量: 267.27778
• 单一同位素质量: 267.11067265
• SMILES: c1(c(ncc(c1OC)COC(=O)C)COC(=O)C)C
• Canonical SMILES: COc1c(COC(=O)C)cnc(c1C)COC(=O)C
• InChI: InChI=1S/C13H17NO5/c1-8-12(7-19-10(3)16)14-5-11(13(8)17-4)6-18-9(2)15/h5H,6-7H2,1-4H3
• InChIKey: RATCJSXYXAYRQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(acetyloxy)methyl]-4-methoxy-3-methylpyridin-2-yl}methyl acetate
• IUPAC传统名: {5-[(acetyloxy)methyl]-4-methoxy-3-methylpyridin-2-yl}methyl acetate
• 别名: 2,5-Bis[(acetyloxy)methyl-4-methoxy-3-methylpyridine

登记号

• PubChem SID: 162256281
• PubChem CID: 71314022

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31808975
• LogD (pH = 7.4): 0.5366186
• Log P: 0.5403467
• 摩尔折射率: 66.8181 cm^3
• 极化性: 26.35818 Å^3
• 极化表面积: 74.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol

详细说明

Toronto Research Chemicals - B400570

Intermediate in the preparation of Omeprazole metabolites.