N-benzyl-2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase ID: 213812
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCc1ccccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)NCc1ccccc1
• InChI: InChI=1S/C19H17NO5/c1-11-14(9-17(23)20-10-12-5-3-2-4-6-12)19(24)25-16-8-13(21)7-15(22)18(11)16/h2-8,21-22H,9-10H2,1H3,(H,20,23)
• InChIKey: HSVLRTFUMPUEAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC Traditional name: N-benzyl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide

Database IDs

• PubChem SID: 164269722
• PubChem CID: 6221833

CALCULATED PROPERTIES

• Acid pKa: 7.3986845
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.131292
• LogD (pH = 7.4): 1.8285651
• Log P: 2.1367075
• Molar Refractivity: 91.7474 cm^3
• Polarizability: 35.09178 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds