methyl 4-methoxy-3-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-1H-indole-2-carboxylate

• ChemBase编号: 218956
• 分子式: C24H22N2O7
• 平均质量: 450.44068
• 单一同位素质量: 450.14270105
• SMILES: c1(c(c2c([nH]1)cccc2OC)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)Nc1c([nH]c2c1c(OC)ccc2)C(=O)OC
• InChI: InChI=1S/C24H22N2O7/c1-12-14-9-8-13(30-2)10-18(14)33-23(28)15(12)11-19(27)26-21-20-16(6-5-7-17(20)31-3)25-22(21)24(29)32-4/h5-10,25H,11H2,1-4H3,(H,26,27)
• InChIKey: CXUPOMDCJUMDRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methoxy-3-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-1H-indole-2-carboxylate
• IUPAC传统名: methyl 4-methoxy-3-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]-1H-indole-2-carboxylate

登记号

• PubChem SID: 164274866
• PubChem CID: 16408892

理论计算性质

• Acid pKa: 10.539942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3938272
• LogD (pH = 7.4): 3.3935335
• Log P: 3.393831
• 摩尔折射率: 120.6471 cm^3
• 极化性: 46.709255 Å^3
• 极化表面积: 115.95 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