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

• ChemBase编号: 203024
• 分子式: C27H27NO7
• 平均质量: 477.50578
• 单一同位素质量: 477.17875221
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c2c(c(c(=O)oc2cc(c1)C)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)c(OCC(=O)c1c3cc(OC)ccc3n(c1C)C)cc(c2)C
• InChI: InChI=1S/C27H27NO7/c1-14-9-22(25-15(2)18(12-24(30)33-6)27(31)35-23(25)10-14)34-13-21(29)26-16(3)28(4)20-8-7-17(32-5)11-19(20)26/h7-11H,12-13H2,1-6H3
• InChIKey: BIFXCULCLSWZDE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258934
• PubChem CID: 1765553

理论计算性质

• Acid pKa: 16.58121
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7008262
• LogD (pH = 7.4): 3.7008262
• Log P: 3.7008262
• 摩尔折射率: 130.2254 cm^3
• 极化性: 50.854374 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