methyl 2-{7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase编号: 197400
• 分子式: C26H25NO7
• 平均质量: 463.4792
• 单一同位素质量: 463.16310215
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1c2cc(OC)ccc2n(c1C)C
• InChI: InChI=1S/C26H25NO7/c1-14-18-8-6-17(11-23(18)34-26(30)19(14)12-24(29)32-5)33-13-22(28)25-15(2)27(3)21-9-7-16(31-4)10-20(21)25/h6-11H,12-13H2,1-5H3
• InChIKey: UCEWDMQGJYTWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC传统名: methyl 2-{7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl}acetate

登记号

• PubChem SID: 164253310
• PubChem CID: 1751036

理论计算性质

• Acid pKa: 16.599035
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1874049
• LogD (pH = 7.4): 3.1874049
• Log P: 3.1874049
• 摩尔折射率: 125.1842 cm^3
• 极化性: 49.089394 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 8
• 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