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

• ChemBase ID: 218565
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2O)O)CC(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1)C)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C20H19NO5/c1-12-14-8-9-16(22)18(24)19(14)26-20(25)15(12)10-17(23)21(2)11-13-6-4-3-5-7-13/h3-9,22,24H,10-11H2,1-2H3
• InChIKey: LEMOLXHDCRSYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274475
• PubChem CID: 16408522

CALCULATED PROPERTIES

• Acid pKa: 7.976759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0089471
• LogD (pH = 7.4): 2.9090934
• Log P: 3.0103836
• Molar Refractivity: 96.6441 cm^3
• Polarizability: 36.930214 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds