methyl 4-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]benzoate

• ChemBase编号: 213721
• 分子式: C25H25NO7
• 平均质量: 451.4685
• 单一同位素质量: 451.16310215
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C25H25NO7/c1-14-11-21(28)32-23-17-9-10-25(2,3)33-18(17)12-19(22(14)23)31-13-20(27)26-16-7-5-15(6-8-16)24(29)30-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,27)
• InChIKey: BFGNIFPCQOOPSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]benzoate
• IUPAC传统名: methyl 4-[2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]benzoate

登记号

• PubChem SID: 164269631
• PubChem CID: 4868825

理论计算性质

• Acid pKa: 12.224262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8647826
• LogD (pH = 7.4): 3.8647764
• Log P: 3.8647828
• 摩尔折射率: 122.1118 cm^3
• 极化性: 46.231617 Å^3
• 极化表面积: 100.16 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