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

• ChemBase ID: 190751
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)Nc1c(CC)cccc1)cc2)C)CC
• Canonical SMILES: CCc1ccccc1NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)CC
• InChI: InChI=1S/C22H23NO4/c1-4-15-8-6-7-9-19(15)23-21(24)13-26-16-10-11-18-14(3)17(5-2)22(25)27-20(18)12-16/h6-12H,4-5,13H2,1-3H3,(H,23,24)
• InChIKey: IGOYUGOQNFSUHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246661
• PubChem CID: 1755523

CALCULATED PROPERTIES

• Acid pKa: 12.60164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6354775
• LogD (pH = 7.4): 4.6354747
• Log P: 4.6354775
• Molar Refractivity: 105.256 cm^3
• Polarizability: 39.97563 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds