methyl 4,5-dimethoxy-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]benzoate

• ChemBase编号: 196131
• 分子式: C25H25NO8
• 平均质量: 467.4679
• 单一同位素质量: 467.15801677
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)Nc1c(cc(c(c1)OC)OC)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2)OC
• InChI: InChI=1S/C25H25NO8/c1-13-8-20(23-14-6-5-7-15(14)25(29)34-21(23)9-13)33-12-22(27)26-17-11-19(31-3)18(30-2)10-16(17)24(28)32-4/h8-11H,5-7,12H2,1-4H3,(H,26,27)
• InChIKey: AMXPJOOZEVAXDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4,5-dimethoxy-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]benzoate
• IUPAC传统名: methyl 4,5-dimethoxy-2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamido]benzoate

登记号

• PubChem SID: 164252041
• PubChem CID: 1800138

理论计算性质

• Acid pKa: 11.568484
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0653167
• LogD (pH = 7.4): 4.065289
• Log P: 4.065317
• 摩尔折射率: 123.8045 cm^3
• 极化性: 46.942326 Å^3
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 8
• 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