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

• ChemBase ID: 193735
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: c12c(c(=O)c(c(o1)C)c1ccc(cc1)OC)ccc(c2CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2CN1CCN(CC1)C)O
• InChI: InChI=1S/C23H26N2O4/c1-15-21(16-4-6-17(28-3)7-5-16)22(27)18-8-9-20(26)19(23(18)29-15)14-25-12-10-24(2)11-13-25/h4-9,26H,10-14H2,1-3H3
• InChIKey: GHIYDMZSABPASM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249645
• PubChem CID: 5308533

CALCULATED PROPERTIES

• Acid pKa: 7.455886
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3533938
• LogD (pH = 7.4): 1.4248619
• Log P: 1.5284415
• Molar Refractivity: 114.5962 cm^3
• Polarizability: 43.59816 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