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

• ChemBase编号: 195556
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NCCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C25H27NO6/c1-15-11-21(24-17-5-4-6-18(17)25(28)32-22(24)12-15)31-14-23(27)26-10-9-16-7-8-19(29-2)20(13-16)30-3/h7-8,11-13H,4-6,9-10,14H2,1-3H3,(H,26,27)
• InChIKey: XZBNXOWORNZLJS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251466
• PubChem CID: 1749190

理论计算性质

• Acid pKa: 14.728954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.407406
• LogD (pH = 7.4): 3.407406
• Log P: 3.407406
• 摩尔折射率: 119.5884 cm^3
• 极化性: 46.15514 Å^3
• 极化表面积: 83.09 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