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

• ChemBase编号: 746561
• 分子式: C15H14N2O4
• 平均质量: 286.28266
• 单一同位素质量: 286.09535694
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C15H14N2O4/c1-2-20-15(19)13-6-5-10(21-13)8-17-9-12-11(14(17)18)4-3-7-16-12/h3-7H,2,8-9H2,1H3
• InChIKey: MWSXYSAJURBQSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.961114
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95068645
• LogD (pH = 7.4): 0.9512633
• Log P: 0.9512708
• 摩尔折射率: 74.4602 cm^3
• 极化性: 28.013096 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.37
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5