3-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-1-hydroxy-5-methyl-9H-xanthen-9-one

• ChemBase编号: 211256
• 分子式: C26H21NO5
• 平均质量: 427.44864
• 单一同位素质量: 427.14197278
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2c(c(=O)c3c(o2)c(ccc3)C)c(c1)O
• Canonical SMILES: O=C(c1c2ccccc2n(c1C)C)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1C
• InChI: InChI=1S/C26H21NO5/c1-14-7-6-9-18-25(30)24-20(28)11-16(12-22(24)32-26(14)18)31-13-21(29)23-15(2)27(3)19-10-5-4-8-17(19)23/h4-12,28H,13H2,1-3H3
• InChIKey: ZNZWETASFQZZQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-1-hydroxy-5-methyl-9H-xanthen-9-one
• IUPAC传统名: 3-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-1-hydroxy-5-methylxanthen-9-one

登记号

• PubChem SID: 164267166
• PubChem CID: 6217106

理论计算性质

• Acid pKa: 9.521399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4160056
• LogD (pH = 7.4): 5.4128017
• Log P: 5.4160466
• 摩尔折射率: 121.3362 cm^3
• 极化性: 47.091846 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds