5-({[3-(2-carboxyethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)furan-2-carboxylic acid

• ChemBase编号: 222835
• 分子式: C19H16O8
• 平均质量: 372.32554
• 单一同位素质量: 372.08451747
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1oc(C(=O)O)cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C19H16O8/c1-10-13-4-2-11(25-9-12-3-6-15(26-12)18(22)23)8-16(13)27-19(24)14(10)5-7-17(20)21/h2-4,6,8H,5,7,9H2,1H3,(H,20,21)(H,22,23)
• InChIKey: SXNAGOBZXDMKLD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278745
• PubChem CID: 45490511

理论计算性质

• Acid pKa: 3.001814
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9542884
• LogD (pH = 7.4): -4.532675
• Log P: 2.2518327
• 摩尔折射率: 91.6555 cm^3
• 极化性: 35.045372 Å^3
• 极化表面积: 123.27 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