N-{4-oxo-2-[4-(propan-2-yl)phenyl]-4H-chromen-6-yl}pyridine-3-carboxamide

• ChemBase ID: 220933
• Molecular Formular: C24H20N2O3
• Molecular Mass: 384.4272
• Monoisotopic Mass: 384.14739251
• SMILES: c1(cc(=O)c2c(o1)ccc(NC(=O)c1cnccc1)c2)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)NC(=O)c1cccnc1)C
• InChI: InChI=1S/C24H20N2O3/c1-15(2)16-5-7-17(8-6-16)23-13-21(27)20-12-19(9-10-22(20)29-23)26-24(28)18-4-3-11-25-14-18/h3-15H,1-2H3,(H,26,28)
• InChIKey: GNUDMRJNWQTWDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-oxo-2-[4-(propan-2-yl)phenyl]-4H-chromen-6-yl}pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-isopropylphenyl)-4-oxochromen-6-yl]pyridine-3-carboxamide

Database IDs

• PubChem SID: 164276843
• PubChem CID: 16825924

CALCULATED PROPERTIES

• Acid pKa: 10.219817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.082655
• LogD (pH = 7.4): 4.085932
• Log P: 4.0866065
• Molar Refractivity: 114.5386 cm^3
• Polarizability: 42.423214 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds