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

• ChemBase ID: 219175
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N1CC(=O)NCC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C21H24N2O5/c1-13(2)12-27-15-4-5-16-14(3)17(21(26)28-18(16)10-15)6-7-20(25)23-9-8-22-19(24)11-23/h4-5,10H,1,6-9,11-12H2,2-3H3,(H,22,24)
• InChIKey: CDORKISNSPEPJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275085
• PubChem CID: 16409092

CALCULATED PROPERTIES

• Acid pKa: 13.672099
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2277412
• LogD (pH = 7.4): 1.2277412
• Log P: 1.2277415
• Molar Refractivity: 103.4131 cm^3
• Polarizability: 39.94703 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds