2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-N-(1H-indol-5-yl)acetamide

• ChemBase编号: 219613
• 分子式: C25H18N2O5
• 平均质量: 426.42082
• 单一同位素质量: 426.12157169
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)Nc1cc2c([nH]cc2)cc1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C25H18N2O5/c28-20-11-18(31-14-24(30)27-17-6-7-19-16(10-17)8-9-26-19)12-23-25(20)21(29)13-22(32-23)15-4-2-1-3-5-15/h1-13,26,28H,14H2,(H,27,30)
• InChIKey: RWFTVEXOSPWLBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-N-(1H-indol-5-yl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]-N-(1H-indol-5-yl)acetamide

登记号

• PubChem SID: 164275523
• PubChem CID: 16409509

理论计算性质

• Acid pKa: 8.548657
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.166811
• LogD (pH = 7.4): 4.1376495
• Log P: 4.167196
• 摩尔折射率: 120.8637 cm^3
• 极化性: 46.221504 Å^3
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 5
• 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