2-{2-[(4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}benzamide

• ChemBase ID: 214230
• Molecular Formular: C20H18N2O5
• Molecular Mass: 366.36732
• Monoisotopic Mass: 366.12157169
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)Nc1c(C(=O)N)cccc1)C)C
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)COc1cc(C)cc2c1c(C)cc(=O)o2
• InChI: InChI=1S/C20H18N2O5/c1-11-7-15(19-12(2)9-18(24)27-16(19)8-11)26-10-17(23)22-14-6-4-3-5-13(14)20(21)25/h3-9H,10H2,1-2H3,(H2,21,25)(H,22,23)
• InChIKey: ACEWQEJAZMGQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}benzamide
• IUPAC Traditional name: 2-{2-[(4,7-dimethyl-2-oxochromen-5-yl)oxy]acetamido}benzamide

Database IDs

• PubChem SID: 164270140
• PubChem CID: 4869691

CALCULATED PROPERTIES

• Acid pKa: 11.722675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8514295
• LogD (pH = 7.4): 2.8514104
• Log P: 2.85143
• Molar Refractivity: 100.7753 cm^3
• Polarizability: 37.32203 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds