4-{[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-5-methylfuran-2-carboxylic acid

• ChemBase编号: 187690
• 分子式: C25H22O6
• 平均质量: 418.43858
• 单一同位素质量: 418.14163842
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(oc1C)C(=O)O)C)Cc1ccccc1
• Canonical SMILES: O=c1oc2c(C)c(OCc3cc(oc3C)C(=O)O)ccc2c(c1Cc1ccccc1)C
• InChI: InChI=1S/C25H22O6/c1-14-19-9-10-21(29-13-18-12-22(24(26)27)30-16(18)3)15(2)23(19)31-25(28)20(14)11-17-7-5-4-6-8-17/h4-10,12H,11,13H2,1-3H3,(H,26,27)
• InChIKey: HKRDZMUHEKIBNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-5-methylfuran-2-carboxylic acid
• IUPAC传统名: 4-{[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]methyl}-5-methylfuran-2-carboxylic acid

登记号

• PubChem SID: 164243600
• PubChem CID: 1765331

理论计算性质

• Acid pKa: 3.1544893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7343662
• LogD (pH = 7.4): 1.6011811
• Log P: 5.0542912
• 摩尔折射率: 115.7975 cm^3
• 极化性: 43.822197 Å^3
• 极化表面积: 85.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds