4-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)piperazin-2-one

• ChemBase ID: 219561
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: c1(c(c2c3oc(c(c3c(cc2oc1=O)C)C)C)C)CC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C21H22N2O5/c1-10-7-15-19(20-18(10)11(2)13(4)27-20)12(3)14(21(26)28-15)8-17(25)23-6-5-22-16(24)9-23/h7H,5-6,8-9H2,1-4H3,(H,22,24)
• InChIKey: MASAHJCCXFPLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)piperazin-2-one
• IUPAC Traditional name: 4-(2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetyl)piperazin-2-one

Database IDs

• PubChem SID: 164275471
• PubChem CID: 16409460

CALCULATED PROPERTIES

• Acid pKa: 13.525661
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3517604
• LogD (pH = 7.4): 1.3517601
• Log P: 1.3517604
• Molar Refractivity: 102.9774 cm^3
• Polarizability: 39.962727 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