N-(4-oxo-2-phenyl-4H-chromen-6-yl)pyridine-3-carboxamide

• ChemBase ID: 221065
• Molecular Formular: C21H14N2O3
• Molecular Mass: 342.34746
• Monoisotopic Mass: 342.10044232
• SMILES: c1(cc(=O)c2c(o1)ccc(NC(=O)c1cnccc1)c2)c1ccccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccc2c(c1)c(=O)cc(o2)c1ccccc1
• InChI: InChI=1S/C21H14N2O3/c24-18-12-20(14-5-2-1-3-6-14)26-19-9-8-16(11-17(18)19)23-21(25)15-7-4-10-22-13-15/h1-13H,(H,23,25)
• InChIKey: YMVNXKRPIGMZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-oxo-2-phenyl-4H-chromen-6-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(4-oxo-2-phenylchromen-6-yl)pyridine-3-carboxamide

Database IDs

• PubChem SID: 164276975
• PubChem CID: 18568664

CALCULATED PROPERTIES

• Acid pKa: 10.219804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.837646
• LogD (pH = 7.4): 2.8409228
• Log P: 2.8415976
• Molar Refractivity: 100.3478 cm^3
• Polarizability: 36.974842 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds