3-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-8-methoxy-4-methyl-6H-benzo[c]chromen-6-one

• ChemBase编号: 195350
• 分子式: C27H23NO5
• 平均质量: 441.47522
• 单一同位素质量: 441.15762284
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c(c2oc(=O)c3c(c2cc1)ccc(c3)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C27H23NO5/c1-15-24(32-14-23(29)25-16(2)28(3)22-8-6-5-7-20(22)25)12-11-19-18-10-9-17(31-4)13-21(18)27(30)33-26(15)19/h5-13H,14H2,1-4H3
• InChIKey: KWKSZJHALRBHKC-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]-8-methoxy-4-methyl-6H-benzo[c]chromen-6-one
• IUPAC传统名: 3-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-8-methoxy-4-methylbenzo[c]chromen-6-one

登记号

• PubChem SID: 164251260
• PubChem CID: 1748789

理论计算性质

• Acid pKa: 16.439701
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.877628
• LogD (pH = 7.4): 4.877628
• Log P: 4.877628
• 摩尔折射率: 125.9413 cm^3
• 极化性: 50.14699 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