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

• ChemBase ID: 211913
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCN1C(=O)CCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCCCN1CCCC1=O
• InChI: InChI=1S/C24H28N2O5/c1-14-13-30-22-16(3)23-19(12-18(14)22)15(2)17(24(29)31-23)7-8-20(27)25-9-5-11-26-10-4-6-21(26)28/h12-13H,4-11H2,1-3H3,(H,25,27)
• InChIKey: JIBMAHAOHUBBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267823
• PubChem CID: 4839396

CALCULATED PROPERTIES

• Acid pKa: 15.282111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1824
• LogD (pH = 7.4): 2.1824014
• Log P: 2.1824014
• Molar Refractivity: 116.7485 cm^3
• Polarizability: 45.55348 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