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

• ChemBase编号: 198028
• 分子式: C24H21NO4
• 平均质量: 387.42784
• 单一同位素质量: 387.14705816
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2oc(=O)c3c(c2cc1)CCC3
• Canonical SMILES: O=C(c1c(C)n(c2c1cccc2)C)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C24H21NO4/c1-14-23(19-6-3-4-9-20(19)25(14)2)21(26)13-28-15-10-11-17-16-7-5-8-18(16)24(27)29-22(17)12-15/h3-4,6,9-12H,5,7-8,13H2,1-2H3
• InChIKey: ZRNUMOKWTBBAAS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253938
• PubChem CID: 1752245

理论计算性质

• Acid pKa: 16.437525
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.055698
• LogD (pH = 7.4): 4.055698
• Log P: 4.055698
• 摩尔折射率: 110.4843 cm^3
• 极化性: 43.234562 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