N-[2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]pyridine-4-carboxamide

• ChemBase ID: 221296
• Molecular Formular: C22H16N2O4
• Molecular Mass: 372.37344
• Monoisotopic Mass: 372.111007
• SMILES: c1(cc(=O)c2c(o1)ccc(NC(=O)c1ccncc1)c2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)NC(=O)c1ccncc1
• InChI: InChI=1S/C22H16N2O4/c1-27-17-5-2-14(3-6-17)21-13-19(25)18-12-16(4-7-20(18)28-21)24-22(26)15-8-10-23-11-9-15/h2-13H,1H3,(H,24,26)
• InChIKey: XOURIGHVNFDTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]pyridine-4-carboxamide

Database IDs

• PubChem SID: 164277206
• PubChem CID: 16825923

CALCULATED PROPERTIES

• Acid pKa: 10.451683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6836843
• LogD (pH = 7.4): 2.683557
• Log P: 2.683926
• Molar Refractivity: 106.811 cm^3
• Polarizability: 39.493656 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds