3-[3-(3,4-dimethoxyphenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanoic acid

• ChemBase编号: 216486
• 分子式: C23H20O7
• 平均质量: 408.4007
• 单一同位素质量: 408.12090298
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1cc(c(cc1)OC)OC)c2)C)CCC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c1cc1c(c2)oc(=O)c(c1C)CCC(=O)O
• InChI: InChI=1S/C23H20O7/c1-12-14(5-7-22(24)25)23(26)30-20-10-19-16(9-15(12)20)17(11-29-19)13-4-6-18(27-2)21(8-13)28-3/h4,6,8-11H,5,7H2,1-3H3,(H,24,25)
• InChIKey: NTXRVRIOJNDZOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,4-dimethoxyphenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanoic acid
• IUPAC传统名: 3-[3-(3,4-dimethoxyphenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]propanoic acid

登记号

• PubChem SID: 164272396
• PubChem CID: 8016142

理论计算性质

• Acid pKa: 4.543936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5377247
• LogD (pH = 7.4): 0.76508594
• Log P: 3.5382066
• 摩尔折射率: 107.9588 cm^3
• 极化性: 43.932884 Å^3
• 极化表面积: 95.2 Å^2
• 可自由旋转的化学键: 6
• 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