N-(3-acetamidophenyl)-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase ID: 218997
• Molecular Formular: C20H18N2O5
• Molecular Mass: 366.36732
• Monoisotopic Mass: 366.12157169
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)Nc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C20H18N2O5/c1-11-16-7-6-15(24)9-18(16)27-20(26)17(11)10-19(25)22-14-5-3-4-13(8-14)21-12(2)23/h3-9,24H,10H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: KQAITIJWZFXVHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetamidophenyl)-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC Traditional name: N-(3-acetamidophenyl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide

Database IDs

• PubChem SID: 164274907
• PubChem CID: 16408927

CALCULATED PROPERTIES

• Acid pKa: 7.7665114
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9687487
• LogD (pH = 7.4): 1.8168794
• Log P: 1.9710785
• Molar Refractivity: 101.5753 cm^3
• Polarizability: 37.524326 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds