9-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 197596
• 分子式: C25H23NO4
• 平均质量: 401.45442
• 单一同位素质量: 401.16270822
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c2c3c(c(=O)oc2cc(c1)C)CCC3
• Canonical SMILES: Cc1cc(OCC(=O)c2c3ccccc3n(c2C)C)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C25H23NO4/c1-14-11-21(24-16-8-6-9-17(16)25(28)30-22(24)12-14)29-13-20(27)23-15(2)26(3)19-10-5-4-7-18(19)23/h4-5,7,10-12H,6,8-9,13H2,1-3H3
• InChIKey: WQDXEAKDGDEVCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 9-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-7-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164253506
• PubChem CID: 1751364

理论计算性质

• Acid pKa: 16.419626
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5691195
• LogD (pH = 7.4): 4.5691195
• Log P: 4.5691195
• 摩尔折射率: 115.5255 cm^3
• 极化性: 45.002438 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 4
• 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