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

• ChemBase编号: 198235
• 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)c(c(c2cc1)C)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1ccc3c(c1)oc(=O)c(c3C)C)c(n2C)C
• InChI: InChI=1S/C24H23NO5/c1-13-14(2)24(27)30-22-11-17(6-8-18(13)22)29-12-21(26)23-15(3)25(4)20-9-7-16(28-5)10-19(20)23/h6-11H,12H2,1-5H3
• InChIKey: JQWWRMDSOMZFDJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254145
• PubChem CID: 1752746

理论计算性质

• Acid pKa: 16.599176
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9171839
• LogD (pH = 7.4): 3.9171839
• Log P: 3.9171839
• 摩尔折射率: 114.1487 cm^3
• 极化性: 44.6328 Å^3
• 极化表面积: 66.76 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