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

• ChemBase ID: 219373
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C21H22N2O5/c1-11-13(3)27-17-9-18-16(8-15(11)17)12(2)14(21(26)28-18)4-5-20(25)23-7-6-22-19(24)10-23/h8-9H,4-7,10H2,1-3H3,(H,22,24)
• InChIKey: TYIJKPDOVLPRLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275283
• PubChem CID: 16409278

CALCULATED PROPERTIES

• Acid pKa: 13.609479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2829075
• LogD (pH = 7.4): 1.2829075
• Log P: 1.2829077
• Molar Refractivity: 102.5372 cm^3
• Polarizability: 40.03646 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