N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide

• ChemBase编号: 227872
• 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)NCC(=O)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CNC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C24H23NO6/c1-14-10-20(23-17-4-3-5-18(17)24(28)31-21(23)11-14)30-13-22(27)25-12-19(26)15-6-8-16(29-2)9-7-15/h6-11H,3-5,12-13H2,1-2H3,(H,25,27)
• InChIKey: AWFLTRNERNHWFF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283782
• PubChem CID: 71754990

理论计算性质

• Acid pKa: 12.187613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7841654
• LogD (pH = 7.4): 2.7841592
• Log P: 2.7841654
• 摩尔折射率: 113.6593 cm^3
• 极化性: 43.69768 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