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

• ChemBase ID: 746561
• Molecular Formular: C15H14N2O4
• Molecular Mass: 286.28266
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-({5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-({5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)furan-2-carboxylate
• Synonyms: ethyl 5-[(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-2-furoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.961114
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.95068645
• LogD (pH = 7.4): 0.9512633
• Log P: 0.9512708
• Molar Refractivity: 74.4602 cm^3
• Polarizability: 28.013096 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.26
• LOG S: -2.37
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 5