methyl 5-bromo-1-[2-(3,4-dihydroxyphenyl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase编号: 190611
• 分子式: C15H14BrNO5
• 平均质量: 368.17936
• 单一同位素质量: 367.00553455
• SMILES: c1(cn(c(=O)c(c1)Br)CCc1cc(c(cc1)O)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cn(CCc2ccc(c(c2)O)O)c(=O)c(c1)Br
• InChI: InChI=1S/C15H14BrNO5/c1-22-15(21)10-7-11(16)14(20)17(8-10)5-4-9-2-3-12(18)13(19)6-9/h2-3,6-8,18-19H,4-5H2,1H3
• InChIKey: XNAJTCGUVHOPKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-bromo-1-[2-(3,4-dihydroxyphenyl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 5-bromo-1-[2-(3,4-dihydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate

登记号

• PubChem SID: 164246521
• PubChem CID: 1745639

理论计算性质

• Acid pKa: 9.286854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.286246
• LogD (pH = 7.4): 2.2807539
• Log P: 2.2863164
• 摩尔折射率: 84.649 cm^3
• 极化性: 31.7587 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5
• 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