2-{[4-(4-methoxyphenyl)-7-methyl-2-oxo-2H-chromen-5-yl]oxy}acetamide

• ChemBase ID: 192553
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1c(OCC(=O)N)cc(c2)C
• InChI: InChI=1S/C19H17NO5/c1-11-7-15(24-10-17(20)21)19-14(9-18(22)25-16(19)8-11)12-3-5-13(23-2)6-4-12/h3-9H,10H2,1-2H3,(H2,20,21)
• InChIKey: KRDNVTFSBKNJPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-methoxyphenyl)-7-methyl-2-oxo-2H-chromen-5-yl]oxy}acetamide
• IUPAC Traditional name: 2-{[4-(4-methoxyphenyl)-7-methyl-2-oxochromen-5-yl]oxy}acetamide

Database IDs

• PubChem SID: 164248463
• PubChem CID: 906225

CALCULATED PROPERTIES

• Acid pKa: 15.077541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0856779
• LogD (pH = 7.4): 2.0856779
• Log P: 2.0856779
• Molar Refractivity: 100.9757 cm^3
• Polarizability: 35.14902 Å^3
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds