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

• ChemBase ID: 221105
• Molecular Formular: C21H14N2O3
• Molecular Mass: 342.34746
• Monoisotopic Mass: 342.10044232
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1ccc(NC(=O)c2cnccc2)cc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccc(cc1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C21H14N2O3/c24-20(16-5-3-11-22-13-16)23-17-9-7-14(8-10-17)18-12-15-4-1-2-6-19(15)26-21(18)25/h1-13H,(H,23,24)
• InChIKey: UBAWCCKJXLDKFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-oxo-2H-chromen-3-yl)phenyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[4-(2-oxochromen-3-yl)phenyl]pyridine-3-carboxamide

Database IDs

• PubChem SID: 164277015
• PubChem CID: 1114154

CALCULATED PROPERTIES

• Acid pKa: 11.177584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3217156
• LogD (pH = 7.4): 3.325541
• Log P: 3.3256598
• Molar Refractivity: 99.3773 cm^3
• Polarizability: 37.065098 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