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

• ChemBase ID: 220475
• Molecular Formular: C23H22N2O7
• Molecular Mass: 438.42998
• Monoisotopic Mass: 438.14270105
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCC(=O)N1CC(=O)NCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc2ccc(cc2oc1=O)OCC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C23H22N2O7/c1-29-18-6-4-14(10-20(18)30-2)17-9-15-3-5-16(11-19(15)32-23(17)28)31-13-22(27)25-8-7-24-21(26)12-25/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,24,26)
• InChIKey: YCRIDKZQZYIWJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276385
• PubChem CID: 17572279

CALCULATED PROPERTIES

• Acid pKa: 13.401669
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.82001823
• LogD (pH = 7.4): 0.8200179
• Log P: 0.82001823
• Molar Refractivity: 113.925 cm^3
• Polarizability: 43.87732 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds