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

• ChemBase ID: 219551
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C20H20N2O5/c1-11-10-26-16-8-17-15(7-14(11)16)12(2)13(20(25)27-17)3-4-19(24)22-6-5-21-18(23)9-22/h7-8,10H,3-6,9H2,1-2H3,(H,21,23)
• InChIKey: YAWXSIZBFXVYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275461
• PubChem CID: 16409451

CALCULATED PROPERTIES

• Acid pKa: 13.609051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0833461
• LogD (pH = 7.4): 1.0833461
• Log P: 1.0833464
• Molar Refractivity: 97.3875 cm^3
• Polarizability: 38.276367 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds