ethyl 2-chloro-5-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}benzoate

• ChemBase编号: 652693
• 分子式: C16H13ClN2O3
• 平均质量: 316.73902
• 单一同位素质量: 316.06146997
• SMILES: N1(C(=O)c2c(C1)nccc2)c1cc(C(=O)OCC)c(cc1)Cl
• Canonical SMILES: CCOC(=O)c1cc(ccc1Cl)N1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C16H13ClN2O3/c1-2-22-16(21)12-8-10(5-6-13(12)17)19-9-14-11(15(19)20)4-3-7-18-14/h3-8H,2,9H2,1H3
• InChIKey: GRKPGZBEAHIKHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.373835
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5081115
• LogD (pH = 7.4): 2.508547
• Log P: 2.508553
• 摩尔折射率: 82.1616 cm^3
• 极化性: 31.338202 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.03
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4