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

• ChemBase编号: 196276
• 分子式: C25H23NO5
• 平均质量: 417.45382
• 单一同位素质量: 417.15762284
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2oc(=O)c3c(c2cc1)CCC3
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1ccc3c(c1)oc(=O)c1c3CCC1)c(n2C)C
• InChI: InChI=1S/C25H23NO5/c1-14-24(20-11-15(29-3)8-10-21(20)26(14)2)22(27)13-30-16-7-9-18-17-5-4-6-19(17)25(28)31-23(18)12-16/h7-12H,4-6,13H2,1-3H3
• InChIKey: PMWDSKFTCTWXNE-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]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164252186
• PubChem CID: 1800489

理论计算性质

• Acid pKa: 16.598915
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8980267
• LogD (pH = 7.4): 3.8980267
• Log P: 3.8980267
• 摩尔折射率: 116.9475 cm^3
• 极化性: 45.74513 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