3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 216552
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1c(=O)oc3c(c1C)ccc(c3C)O)c[nH]2
• InChI: InChI=1S/C25H26N2O5/c1-14-18-5-8-22(28)15(2)24(18)32-25(30)19(14)6-9-23(29)26-11-10-16-13-27-21-7-4-17(31-3)12-20(16)21/h4-5,7-8,12-13,27-28H,6,9-11H2,1-3H3,(H,26,29)
• InChIKey: DLEMNYFQAATYFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164272462
• PubChem CID: 16406844

理论计算性质

• Acid pKa: 8.221923
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.627196
• LogD (pH = 7.4): 3.5674417
• Log P: 3.6280148
• 摩尔折射率: 121.7134 cm^3
• 极化性: 47.634163 Å^3
• 极化表面积: 100.65 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