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

• ChemBase编号: 196997
• 分子式: C24H23NO5
• 平均质量: 405.44312
• 单一同位素质量: 405.15762284
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2oc(=O)cc(c2cc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C24H23NO5/c1-5-15-10-23(27)30-22-12-17(6-8-18(15)22)29-13-21(26)24-14(2)25(3)20-9-7-16(28-4)11-19(20)24/h6-12H,5,13H2,1-4H3
• InChIKey: XYGFUSVXGLSWIH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252907
• PubChem CID: 1750100

理论计算性质

• Acid pKa: 16.59925
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.966202
• LogD (pH = 7.4): 3.966202
• Log P: 3.966202
• 摩尔折射率: 114.3926 cm^3
• 极化性: 44.63292 Å^3
• 极化表面积: 66.76 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