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

• ChemBase编号: 203612
• 分子式: C26H25NO6
• 平均质量: 447.4798
• 单一同位素质量: 447.16818753
• SMILES: c1(c(n(c2c1cccc2)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)c1c3ccccc3n(c1C)C)cc(c2)C
• InChI: InChI=1S/C26H25NO6/c1-14-10-21(24-15(2)18(12-23(29)31-5)26(30)33-22(24)11-14)32-13-20(28)25-16(3)27(4)19-9-7-6-8-17(19)25/h6-11H,12-13H2,1-5H3
• InChIKey: YPVYZJQXNCXGIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{5-[2-(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-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4,7-dimethyl-2-oxochromen-3-yl}acetate

登记号

• PubChem SID: 164259522
• PubChem CID: 1766715

理论计算性质

• Acid pKa: 16.419819
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8584976
• LogD (pH = 7.4): 3.8584976
• Log P: 3.8584976
• 摩尔折射率: 123.7622 cm^3
• 极化性: 48.33118 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 7
• 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