7-hydroxy-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-4-methyl-2H-chromen-2-one

• ChemBase ID: 218542
• Molecular Formular: C23H24N2O5
• Molecular Mass: 408.44706
• Monoisotopic Mass: 408.16852188
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C23H24N2O5/c1-15-19-8-5-17(26)13-21(19)30-23(28)20(15)14-22(27)25-11-9-24(10-12-25)16-3-6-18(29-2)7-4-16/h3-8,13,26H,9-12,14H2,1-2H3
• InChIKey: KEIFSKZJSOEXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-4-methylchromen-2-one

Database IDs

• PubChem SID: 164274452
• PubChem CID: 16408500

CALCULATED PROPERTIES

• Acid pKa: 7.7668705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.504503
• LogD (pH = 7.4): 2.3658054
• Log P: 2.5200443
• Molar Refractivity: 113.0624 cm^3
• Polarizability: 42.938393 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds