N-[3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-2-yl]furan-2-carboxamide

• ChemBase ID: 214326
• Molecular Formular: C22H17NO6
• Molecular Mass: 391.37348
• Monoisotopic Mass: 391.10558727
• SMILES: c1(c(NC(=O)c2occc2)oc2c(c1=O)cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(NC(=O)c2ccco2)oc2c(c1=O)cccc2
• InChI: InChI=1S/C22H17NO6/c1-26-16-10-9-13(12-18(16)27-2)19-20(24)14-6-3-4-7-15(14)29-22(19)23-21(25)17-8-5-11-28-17/h3-12H,1-2H3,(H,23,25)
• InChIKey: NAPKGJSMGPEKOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270236
• PubChem CID: 4869841

CALCULATED PROPERTIES

• Acid pKa: 11.251456
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2542934
• LogD (pH = 7.4): 3.25424
• Log P: 3.2542942
• Molar Refractivity: 114.1078 cm^3
• Polarizability: 39.63584 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds