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

• ChemBase ID: 221054
• Molecular Formular: C24H20N2O3
• Molecular Mass: 384.4272
• Monoisotopic Mass: 384.14739251
• SMILES: c1(cc(=O)c2c(o1)ccc(NC(=O)c1ccncc1)c2)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)NC(=O)c1ccncc1)C
• InChI: InChI=1S/C24H20N2O3/c1-15(2)16-3-5-17(6-4-16)23-14-21(27)20-13-19(7-8-22(20)29-23)26-24(28)18-9-11-25-12-10-18/h3-15H,1-2H3,(H,26,28)
• InChIKey: AKWLRPRSAPTKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276964
• PubChem CID: 16825925

CALCULATED PROPERTIES

• Acid pKa: 10.451671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0863647
• LogD (pH = 7.4): 4.0862374
• Log P: 4.0866065
• Molar Refractivity: 114.5386 cm^3
• Polarizability: 42.423195 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