methyl 3-(3,4-dihydroxy-5-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)propanoate

• ChemBase编号: 226951
• 分子式: C17H19NO7
• 平均质量: 349.33526
• 单一同位素质量: 349.11615195
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(c1cc(c(c(c1)OC)O)O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(c1c(O)cc([nH]c1=O)C)c1cc(O)c(c(c1)OC)O
• InChI: InChI=1S/C17H19NO7/c1-8-4-11(19)15(17(23)18-8)10(7-14(21)25-3)9-5-12(20)16(22)13(6-9)24-2/h4-6,10,20,22H,7H2,1-3H3,(H2,18,19,23)
• InChIKey: RQHNNIIXNBIZQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3,4-dihydroxy-5-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)propanoate
• IUPAC传统名: methyl 3-(3,4-dihydroxy-5-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate

登记号

• PubChem SID: 164282861
• PubChem CID: 71754095

理论计算性质

• Acid pKa: 8.411993
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.5857513
• LogD (pH = 7.4): 0.5457323
• Log P: 0.5862823
• 摩尔折射率: 90.8189 cm^3
• 极化性: 33.964798 Å^3
• 极化表面积: 125.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds