2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetic acid

• ChemBase编号: 194532
• 分子式: C21H16O5
• 平均质量: 348.34874
• 单一同位素质量: 348.09977361
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C21H16O5/c1-11-14-8-16-18(10-17(14)26-21(24)15(11)9-19(22)23)25-12(2)20(16)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,22,23)
• InChIKey: HAYRZBNXGUAOJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetic acid
• IUPAC传统名: {2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetic acid

登记号

• PubChem SID: 164250442
• PubChem CID: 906845

理论计算性质

• Acid pKa: 4.3515906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.432123
• LogD (pH = 7.4): 0.6837018
• Log P: 3.6085417
• 摩尔折射率: 95.5811 cm^3
• 极化性: 38.82672 Å^3
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 3
• 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