N-benzyl-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methylacetamide

• ChemBase ID: 218894
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N(Cc1ccccc1)C
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H19NO4/c1-13-16-9-8-15(22)10-18(16)25-20(24)17(13)11-19(23)21(2)12-14-6-4-3-5-7-14/h3-10,22H,11-12H2,1-2H3
• InChIKey: XJBYCGZBJKBVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274804
• PubChem CID: 16408834

CALCULATED PROPERTIES

• Acid pKa: 7.7667975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6616206
• LogD (pH = 7.4): 2.509871
• Log P: 2.663949
• Molar Refractivity: 94.6632 cm^3
• Polarizability: 36.30886 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds