3,4,9-trimethyl-8-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 216709
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: c1(c(c2c3c(c(cc2oc1=O)C)c(co3)C)C)CC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C20H21NO4/c1-11-8-15-18(19-17(11)12(2)10-24-19)13(3)14(20(23)25-15)9-16(22)21-6-4-5-7-21/h8,10H,4-7,9H2,1-3H3
• InChIKey: NYVZOUOKBPRNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,9-trimethyl-8-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 3,4,9-trimethyl-8-[2-oxo-2-(pyrrolidin-1-yl)ethyl]furo[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164272619
• PubChem CID: 4914346

CALCULATED PROPERTIES

• Acid pKa: 14.638298
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8348048
• LogD (pH = 7.4): 2.8348048
• Log P: 2.8348048
• Molar Refractivity: 94.5342 cm^3
• Polarizability: 36.971386 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds