7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-3,4,8-trimethyl-2H-chromen-2-one

• ChemBase编号: 198082
• 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)COc1c(c2oc(=O)c(c(c2cc1)C)C)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1ccc3c(c1C)oc(=O)c(c3C)C)c(n2C)C
• InChI: InChI=1S/C25H25NO5/c1-13-14(2)25(28)31-24-15(3)22(10-8-18(13)24)30-12-21(27)23-16(4)26(5)20-9-7-17(29-6)11-19(20)23/h7-11H,12H2,1-6H3
• InChIKey: JMFMYZHNOQYDAM-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]-3,4,8-trimethyl-2H-chromen-2-one
• IUPAC传统名: 7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one

登记号

• PubChem SID: 164253992
• PubChem CID: 1752394

理论计算性质

• Acid pKa: 16.602985
• 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: 46.399937 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