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

• ChemBase ID: 217604
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2OC)OC)CC(=O)N(Cc1ccccc1)C
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H23NO5/c1-14-16-10-11-18(26-3)21(27-4)20(16)28-22(25)17(14)12-19(24)23(2)13-15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3
• InChIKey: DWYVLLZSUOCRFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273514
• PubChem CID: 16407602

CALCULATED PROPERTIES

• Acid pKa: 14.7238455
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6521716
• LogD (pH = 7.4): 2.6521716
• Log P: 2.6521716
• Molar Refractivity: 105.6087 cm^3
• Polarizability: 40.74837 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds