7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperazin-1-yl)methyl]-4H-chromen-4-one

• ChemBase ID: 193588
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c1(c(=O)c2c(c(CN3CCN(CC3)C)c(cc2)O)oc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2CN1CCN(CC1)C)O
• InChI: InChI=1S/C22H24N2O4/c1-23-9-11-24(12-10-23)13-17-19(25)8-7-16-21(26)18(14-28-22(16)17)15-5-3-4-6-20(15)27-2/h3-8,14,25H,9-13H2,1-2H3
• InChIKey: BJAMGQQQXIDWLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperazin-1-yl)methyl]-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one

Database IDs

• PubChem SID: 164249498
• PubChem CID: 5310630

CALCULATED PROPERTIES

• Acid pKa: 7.482254
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1484127
• LogD (pH = 7.4): 1.2269394
• Log P: 1.3223236
• Molar Refractivity: 108.7771 cm^3
• Polarizability: 41.75907 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds