4-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperazin-2-one

• ChemBase ID: 220095
• Molecular Formular: C17H18N2O5
• Molecular Mass: 330.33522
• Monoisotopic Mass: 330.12157169
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)O)CC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C17H18N2O5/c1-9-11-3-4-13(20)10(2)16(11)24-17(23)12(9)7-15(22)19-6-5-18-14(21)8-19/h3-4,20H,5-8H2,1-2H3,(H,18,21)
• InChIKey: JHVDRSKIMIGCNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperazin-2-one
• IUPAC Traditional name: 4-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]piperazin-2-one

Database IDs

• PubChem SID: 164276005
• PubChem CID: 17571947

CALCULATED PROPERTIES

• Acid pKa: 8.212775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17525335
• LogD (pH = 7.4): 0.11431563
• Log P: 0.17608902
• Molar Refractivity: 85.9263 cm^3
• Polarizability: 32.721447 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