5-hydroxy-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-2-phenyl-4H-chromen-4-one

• ChemBase编号: 204888
• 分子式: C28H23NO6
• 平均质量: 469.48532
• 单一同位素质量: 469.15253746
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2c(c(=O)cc(o2)c2ccccc2)c(c1)O
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1cc(O)c3c(c1)oc(cc3=O)c1ccccc1)c(n2C)C
• InChI: InChI=1S/C28H23NO6/c1-16-27(20-11-18(33-3)9-10-21(20)29(16)2)24(32)15-34-19-12-22(30)28-23(31)14-25(35-26(28)13-19)17-7-5-4-6-8-17/h4-14,30H,15H2,1-3H3
• InChIKey: HDARERIBHIGFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-2-phenyl-4H-chromen-4-one
• IUPAC传统名: 5-hydroxy-7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-2-phenylchromen-4-one

登记号

• PubChem SID: 164260798
• PubChem CID: 5575419

理论计算性质

• Acid pKa: 8.550129
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.7523155
• LogD (pH = 7.4): 4.7232494
• Log P: 4.752699
• 摩尔折射率: 132.9131 cm^3
• 极化性: 51.1256 Å^3
• 极化表面积: 86.99 Å^2
• 可自由旋转的化学键: 6
• 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