4-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperazin-2-one

• ChemBase ID: 220511
• Molecular Formular: C19H18N2O5
• Molecular Mass: 354.35662
• Monoisotopic Mass: 354.12157169
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C19H18N2O5/c1-10-9-25-15-7-16-13(5-12(10)15)11(2)14(19(24)26-16)6-18(23)21-4-3-20-17(22)8-21/h5,7,9H,3-4,6,8H2,1-2H3,(H,20,22)
• InChIKey: KYPYLRXLTYOADE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperazin-2-one
• IUPAC Traditional name: 4-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)piperazin-2-one

Database IDs

• PubChem SID: 164276421
• PubChem CID: 17572312

CALCULATED PROPERTIES

• Acid pKa: 13.542692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63877773
• LogD (pH = 7.4): 0.63877743
• Log P: 0.63877773
• Molar Refractivity: 92.7865 cm^3
• Polarizability: 36.440258 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds