4-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperazin-2-one

• ChemBase ID: 219178
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)C)C)CC(=O)N1CC(=O)NCC1
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C18H20N2O5/c1-10-6-13(24-3)17-11(2)12(18(23)25-14(17)7-10)8-16(22)20-5-4-19-15(21)9-20/h6-7H,4-5,8-9H2,1-3H3,(H,19,21)
• InChIKey: XUMJCNJOCJIQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperazin-2-one
• IUPAC Traditional name: 4-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]piperazin-2-one

Database IDs

• PubChem SID: 164275088
• PubChem CID: 16409095

CALCULATED PROPERTIES

• Acid pKa: 13.36986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32198304
• LogD (pH = 7.4): 0.32198265
• Log P: 0.32198307
• Molar Refractivity: 90.4086 cm^3
• Polarizability: 34.620747 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds