7,7-dimethyl-4-phenyl-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridine-2,5-dione

• ChemBase ID: 225198
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1ccccc1
• Canonical SMILES: O=C1CC(c2ccccc2)C2=C(N1)C(C)(C)OC2=O
• InChI: InChI=1S/C15H15NO3/c1-15(2)13-12(14(18)19-15)10(8-11(17)16-13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,16,17)
• InChIKey: RDSAPPHSPDYYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-4-phenyl-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridine-2,5-dione
• IUPAC Traditional name: 7,7-dimethyl-4-phenyl-1H,3H,4H-furo[3,4-b]pyridine-2,5-dione

Database IDs

• PubChem SID: 164281108
• PubChem CID: 56698840

CALCULATED PROPERTIES

• Acid pKa: 12.5038805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3532009
• LogD (pH = 7.4): 1.3531979
• Log P: 1.3532009
• Molar Refractivity: 70.5224 cm^3
• Polarizability: 27.180824 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds