ethyl 2-(4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}phenyl)acetate

• ChemBase编号: 368670
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: N1(C(=O)c2c(C1)nccc2)c1ccc(CC(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)N1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C17H16N2O3/c1-2-22-16(20)10-12-5-7-13(8-6-12)19-11-15-14(17(19)21)4-3-9-18-15/h3-9H,2,10-11H2,1H3
• InChIKey: MHMNFPYCSVZDSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}phenyl)acetate
• IUPAC传统名: ethyl 2-(4-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}phenyl)acetate
• 别名: ethyl [4-(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)phenyl]acetate

理论计算性质

JChem

• Acid pKa: 13.382787
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6842321
• LogD (pH = 7.4): 1.6846677
• Log P: 1.6846738
• 摩尔折射率: 81.4082 cm^3
• 极化性: 31.280214 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5