4-{5-[1-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl}benzoic acid

• ChemBase编号: 226622
• 分子式: C21H19NO7
• 平均质量: 397.37806
• 单一同位素质量: 397.11615195
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(c1oc(cc1)c1ccc(C(=O)O)cc1)CC(=O)OC
• Canonical SMILES: COC(=O)CC(c1c(O)cc([nH]c1=O)C)c1ccc(o1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H19NO7/c1-11-9-15(23)19(20(25)22-11)14(10-18(24)28-2)17-8-7-16(29-17)12-3-5-13(6-4-12)21(26)27/h3-9,14H,10H2,1-2H3,(H,26,27)(H2,22,23,25)
• InChIKey: LUULUSZGAPNFFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl}benzoic acid
• IUPAC传统名: 4-{5-[1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl}benzoic acid

登记号

• PubChem SID: 164282532
• PubChem CID: 71753780

理论计算性质

• Acid pKa: 3.897538
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.050182726
• LogD (pH = 7.4): -1.6804936
• Log P: 1.5581865
• 摩尔折射率: 105.1317 cm^3
• 极化性: 40.304802 Å^3
• 极化表面积: 126.07 Å^2
• 可自由旋转的化学键: 7
• 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