1-(2,4-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-5-oxo-1H,4H,5H,6H,7H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

• ChemBase编号: 224117
• 分子式: C24H24N2O7
• 平均质量: 452.45656
• 单一同位素质量: 452.15835112
• SMILES: n1(c2c(c(c1)C(=O)O)NC(=O)CC2c1c(ccc(c1)OC)OC)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)n1cc(c2c1C(CC(=O)N2)c1cc(OC)ccc1OC)C(=O)O
• InChI: InChI=1S/C24H24N2O7/c1-30-13-6-8-19(32-3)15(9-13)16-11-21(27)25-22-17(24(28)29)12-26(23(16)22)18-7-5-14(31-2)10-20(18)33-4/h5-10,12,16H,11H2,1-4H3,(H,25,27)(H,28,29)
• InChIKey: YUXBJQZMEUEADR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-5-oxo-1H,4H,5H,6H,7H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(2,4-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-5-oxo-4H,6H,7H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

登记号

• PubChem SID: 164280027
• PubChem CID: 51052104

理论计算性质

• Acid pKa: 3.7418075
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.71655107
• LogD (pH = 7.4): -0.891417
• Log P: 2.4771
• 摩尔折射率: 131.6454 cm^3
• 极化性: 46.33161 Å^3
• 极化表面积: 108.25 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