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

• ChemBase ID: 220521
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N1CC(=O)NCC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C18H20N2O5/c1-11-13-4-3-12(24-2)9-15(13)25-18(23)14(11)5-6-17(22)20-8-7-19-16(21)10-20/h3-4,9H,5-8,10H2,1-2H3,(H,19,21)
• InChIKey: GXWHFBHEFOSSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276431
• PubChem CID: 17572321

CALCULATED PROPERTIES

• Acid pKa: 13.673254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2531301
• LogD (pH = 7.4): 0.25313014
• Log P: 0.25313035
• Molar Refractivity: 89.9684 cm^3
• Polarizability: 34.692852 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds