2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 214178
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C22H23NO5/c1-13-10-18(24)21-14(2)17(22(26)28-19(21)11-13)12-20(25)23-9-8-15-4-6-16(27-3)7-5-15/h4-7,10-11,24H,8-9,12H2,1-3H3,(H,23,25)
• InChIKey: WWDYCQCQBIKQTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164270088
• PubChem CID: 5741935

CALCULATED PROPERTIES

• Acid pKa: 7.661308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0817182
• LogD (pH = 7.4): 2.8964717
• Log P: 3.0846841
• Molar Refractivity: 106.0259 cm^3
• Polarizability: 40.60102 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds