4-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperazin-2-one

• ChemBase ID: 220064
• Molecular Formular: C16H16N2O5
• Molecular Mass: 316.30864
• Monoisotopic Mass: 316.10592162
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C16H16N2O5/c1-9-11-3-2-10(19)6-13(11)23-16(22)12(9)7-15(21)18-5-4-17-14(20)8-18/h2-3,6,19H,4-5,7-8H2,1H3,(H,17,20)
• InChIKey: DKQSJHCPWOGQBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperazin-2-one
• IUPAC Traditional name: 4-[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperazin-2-one

Database IDs

• PubChem SID: 164275974
• PubChem CID: 17571919

CALCULATED PROPERTIES

• Acid pKa: 7.7667966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33966076
• LogD (pH = 7.4): -0.49141058
• Log P: -0.33733237
• Molar Refractivity: 80.8851 cm^3
• Polarizability: 30.964151 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds