N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 211014
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCN1C(=O)CCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCCN1CCCC1=O
• InChI: InChI=1S/C25H30N2O5/c1-14-17(4)31-23-16(3)24-20(13-19(14)23)15(2)18(25(30)32-24)8-9-21(28)26-10-6-12-27-11-5-7-22(27)29/h13H,5-12H2,1-4H3,(H,26,28)
• InChIKey: QUMQGUKQKPMFHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164266924
• PubChem CID: 4837356

CALCULATED PROPERTIES

• Acid pKa: 15.291074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3819613
• LogD (pH = 7.4): 2.3819628
• Log P: 2.3819628
• Molar Refractivity: 121.8982 cm^3
• Polarizability: 47.315178 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds