4-(2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetyl)piperazin-2-one

• ChemBase ID: 220263
• Molecular Formular: C22H20N2O6
• Molecular Mass: 408.404
• Monoisotopic Mass: 408.13213637
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N1CC(=O)NCC1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OCC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C22H20N2O6/c1-28-15-4-2-14(3-5-15)18-12-30-19-10-16(6-7-17(19)22(18)27)29-13-21(26)24-9-8-23-20(25)11-24/h2-7,10,12H,8-9,11,13H2,1H3,(H,23,25)
• InChIKey: TVHYWINNOJLTGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetyl)piperazin-2-one
• IUPAC Traditional name: 4-(2-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}acetyl)piperazin-2-one

Database IDs

• PubChem SID: 164276173
• PubChem CID: 17572086

CALCULATED PROPERTIES

• Acid pKa: 13.281767
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8638105
• LogD (pH = 7.4): 0.86380994
• Log P: 0.8638105
• Molar Refractivity: 107.2013 cm^3
• Polarizability: 41.24817 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds