N-[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]-4-methoxybenzamide

• ChemBase ID: 224613
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: c12c(c(cc(=O)o1)CNC(=O)c1ccc(cc1)OC)cc(cc2C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCc1cc(=O)oc2c1cc(C)cc2C
• InChI: InChI=1S/C20H19NO4/c1-12-8-13(2)19-17(9-12)15(10-18(22)25-19)11-21-20(23)14-4-6-16(24-3)7-5-14/h4-10H,11H2,1-3H3,(H,21,23)
• InChIKey: WSYKZVRRUVHMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]-4-methoxybenzamide
• IUPAC Traditional name: N-[(6,8-dimethyl-2-oxochromen-4-yl)methyl]-4-methoxybenzamide

Database IDs

• PubChem SID: 164280523
• PubChem CID: 52101808

CALCULATED PROPERTIES

• Acid pKa: 15.078902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2372935
• LogD (pH = 7.4): 3.2372937
• Log P: 3.2372937
• Molar Refractivity: 95.9227 cm^3
• Polarizability: 36.013165 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds