5-methyl-4-[({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)methyl]furan-2-carboxylic acid

• ChemBase编号: 187643
• 分子式: C21H16O6
• 平均质量: 364.34814
• 单一同位素质量: 364.09468823
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCc1cc(oc1C)C(=O)O)cccc3
• Canonical SMILES: Cc1oc(cc1COc1ccc2c(c1C)oc(=O)c1c2cccc1)C(=O)O
• InChI: InChI=1S/C21H16O6/c1-11-17(25-10-13-9-18(20(22)23)26-12(13)2)8-7-15-14-5-3-4-6-16(14)21(24)27-19(11)15/h3-9H,10H2,1-2H3,(H,22,23)
• InChIKey: IUOQTIBTHSSQTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)methyl]furan-2-carboxylic acid
• IUPAC传统名: 5-methyl-4-[({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)methyl]furan-2-carboxylic acid

登记号

• PubChem SID: 164243553
• PubChem CID: 1318656

理论计算性质

• Acid pKa: 3.1544893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6030164
• LogD (pH = 7.4): 0.4698312
• Log P: 3.9229414
• 摩尔折射率: 97.8529 cm^3
• 极化性: 37.9489 Å^3
• 极化表面积: 85.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds