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

• ChemBase ID: 214157
• Molecular Formular: C21H15NO5
• Molecular Mass: 361.3475
• Monoisotopic Mass: 361.09502259
• SMILES: c1(c(NC(=O)c2occc2)oc2c(c1=O)cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1c(NC(=O)c2ccco2)oc2c(c1=O)cccc2
• InChI: InChI=1S/C21H15NO5/c1-25-14-7-4-6-13(12-14)18-19(23)15-8-2-3-9-16(15)27-21(18)22-20(24)17-10-5-11-26-17/h2-12H,1H3,(H,22,24)
• InChIKey: GFVZTAWQXORWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270067
• PubChem CID: 4869556

CALCULATED PROPERTIES

• Acid pKa: 11.251426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4119647
• LogD (pH = 7.4): 3.4119112
• Log P: 3.4119654
• Molar Refractivity: 107.6446 cm^3
• Polarizability: 37.09838 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds