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

• ChemBase编号: 197064
• 分子式: C24H23NO6
• 平均质量: 421.44252
• 单一同位素质量: 421.15253746
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)Nc1ccc(C(=O)OCC)cc1)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C24H23NO6/c1-3-29-23(27)15-7-9-16(10-8-15)25-21(26)13-30-19-11-14(2)12-20-22(19)17-5-4-6-18(17)24(28)31-20/h7-12H,3-6,13H2,1-2H3,(H,25,26)
• InChIKey: JGXSXWDRKPQCMS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252974
• PubChem CID: 1750274

理论计算性质

• Acid pKa: 12.223577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0874677
• LogD (pH = 7.4): 4.0874615
• Log P: 4.0874677
• 摩尔折射率: 115.6267 cm^3
• 极化性: 43.694324 Å^3
• 极化表面积: 90.93 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