N-(3,4-dimethylphenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 197818
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1cc(c(cc1)C)C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H19NO4/c1-12-4-5-15(8-13(12)2)21-19(22)11-24-16-6-7-17-14(3)9-20(23)25-18(17)10-16/h4-10H,11H2,1-3H3,(H,21,22)
• InChIKey: JORUHHZNMDBGMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164253728
• PubChem CID: 777733

CALCULATED PROPERTIES

• Acid pKa: 12.669574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8642108
• LogD (pH = 7.4): 3.8642087
• Log P: 3.8642108
• Molar Refractivity: 96.7381 cm^3
• Polarizability: 36.217194 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