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

• ChemBase ID: 196448
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c12c(CN3CCN(CC3)C)c(ccc1c(cc(=O)o2)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2CN1CCN(CC1)C)O
• InChI: InChI=1S/C22H24N2O4/c1-23-9-11-24(12-10-23)14-19-20(25)8-7-17-18(13-21(26)28-22(17)19)15-3-5-16(27-2)6-4-15/h3-8,13,25H,9-12,14H2,1-2H3
• InChIKey: PIGHHWWVYWPIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252358
• PubChem CID: 6145352

CALCULATED PROPERTIES

• Acid pKa: 6.6784844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2313662
• LogD (pH = 7.4): 1.3054733
• Log P: 1.2691323
• Molar Refractivity: 118.1382 cm^3
• Polarizability: 41.771572 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