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

• ChemBase ID: 218097
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C21H20N2O5/c1-12-17-7-6-16(25)11-19(17)28-21(27)18(12)8-9-20(26)23-15-5-3-4-14(10-15)22-13(2)24/h3-7,10-11,25H,8-9H2,1-2H3,(H,22,24)(H,23,26)
• InChIKey: GATGZWODOAUXSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274007
• PubChem CID: 16408077

CALCULATED PROPERTIES

• Acid pKa: 7.7759666
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4133673
• LogD (pH = 7.4): 2.2642787
• Log P: 2.4156473
• Molar Refractivity: 106.1763 cm^3
• Polarizability: 39.36017 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds