N-benzyl-2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase ID: 214663
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2O)O)NCc1ccccc1
• InChI: InChI=1S/C19H17NO5/c1-11-13-7-8-15(21)17(23)18(13)25-19(24)14(11)9-16(22)20-10-12-5-3-2-4-6-12/h2-8,21,23H,9-10H2,1H3,(H,20,22)
• InChIKey: VRTBHUHGIPABPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC Traditional name: N-benzyl-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide

Database IDs

• PubChem SID: 164270573
• PubChem CID: 6236262

CALCULATED PROPERTIES

• Acid pKa: 7.976767
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7852712
• LogD (pH = 7.4): 2.685419
• Log P: 2.7867076
• Molar Refractivity: 91.7474 cm^3
• Polarizability: 35.093395 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