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

• ChemBase编号: 223858
• 分子式: C23H21N3O6
• 平均质量: 435.42934
• 单一同位素质量: 435.14303541
• SMILES: c12c(c(cn1c1ccccc1)C(=O)O)NC(=O)CC2c1cc(c(OCC(=O)N)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)C1CC(=O)Nc2c1n(cc2C(=O)O)c1ccccc1
• InChI: InChI=1S/C23H21N3O6/c1-31-18-9-13(7-8-17(18)32-12-19(24)27)15-10-20(28)25-21-16(23(29)30)11-26(22(15)21)14-5-3-2-4-6-14/h2-9,11,15H,10,12H2,1H3,(H2,24,27)(H,25,28)(H,29,30)
• InChIKey: GDYLDLLVGDHPBJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279768
• PubChem CID: 49652545

理论计算性质

• Acid pKa: 3.742024
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.10083877
• LogD (pH = 7.4): -1.708906
• Log P: 1.6595
• 摩尔折射率: 126.6258 cm^3
• 极化性: 44.345943 Å^3
• 极化表面积: 132.88 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