3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(pyridin-3-yl)propanamide

• ChemBase ID: 218067
• Molecular Formular: C27H22N2O4
• Molecular Mass: 438.47458
• Monoisotopic Mass: 438.15795719
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)Nc1cnccc1)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(Nc1cccnc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C27H22N2O4/c1-16-20(10-11-25(30)29-19-9-6-12-28-15-19)27(31)33-23-14-24-22(13-21(16)23)26(17(2)32-24)18-7-4-3-5-8-18/h3-9,12-15H,10-11H2,1-2H3,(H,29,30)
• InChIKey: FVVNLAFIXJCREV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(pyridin-3-yl)propanamide
• IUPAC Traditional name: 3-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-(pyridin-3-yl)propanamide

Database IDs

• PubChem SID: 164273977
• PubChem CID: 16408048

CALCULATED PROPERTIES

• Acid pKa: 12.705751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2411213
• LogD (pH = 7.4): 4.2693624
• Log P: 4.2697396
• Molar Refractivity: 126.3025 cm^3
• Polarizability: 50.07598 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds