4-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperazin-2-one

• ChemBase ID: 219424
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)N1CC(=O)NCC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C20H22N2O5/c1-12(2)11-26-14-4-5-15-13(3)16(20(25)27-17(15)8-14)9-19(24)22-7-6-21-18(23)10-22/h4-5,8H,1,6-7,9-11H2,2-3H3,(H,21,23)
• InChIKey: DPLRPTNAFSWJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperazin-2-one
• IUPAC Traditional name: 4-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetyl)piperazin-2-one

Database IDs

• PubChem SID: 164275334
• PubChem CID: 16409328

CALCULATED PROPERTIES

• Acid pKa: 13.503691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7831728
• LogD (pH = 7.4): 0.7831725
• Log P: 0.7831728
• Molar Refractivity: 98.8121 cm^3
• Polarizability: 38.111908 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds