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

• ChemBase编号: 196000
• 分子式: C25H25NO5
• 平均质量: 419.4697
• 单一同位素质量: 419.17327291
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c2c(c(c(=O)oc2cc(c1)C)C)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1cc(C)cc3c1c(C)c(c(=O)o3)C)c(n2C)C
• InChI: InChI=1S/C25H25NO5/c1-13-9-21(23-14(2)15(3)25(28)31-22(23)10-13)30-12-20(27)24-16(4)26(5)19-8-7-17(29-6)11-18(19)24/h7-11H,12H2,1-6H3
• InChIKey: IJSIZKDXBZJHDI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251910
• PubChem CID: 1799845

理论计算性质

• Acid pKa: 16.581362
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4306054
• LogD (pH = 7.4): 4.4306054
• Log P: 4.4306054
• 摩尔折射率: 119.1899 cm^3
• 极化性: 46.4 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