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

• ChemBase ID: 219933
• Molecular Formular: C17H18N2O5
• Molecular Mass: 330.33522
• Monoisotopic Mass: 330.12157169
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C17H18N2O5/c1-10-12-3-2-11(20)8-14(12)24-17(23)13(10)4-5-16(22)19-7-6-18-15(21)9-19/h2-3,8,20H,4-7,9H2,1H3,(H,18,21)
• InChIKey: VGVQWQLBMDSPBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275843
• PubChem CID: 17571801

CALCULATED PROPERTIES

• Acid pKa: 7.7759666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10495618
• LogD (pH = 7.4): -0.044132296
• Log P: 0.10723629
• Molar Refractivity: 85.4861 cm^3
• Polarizability: 32.793255 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds