N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 214654
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCCCN1C(=O)CCC1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCCCN1CCCC1=O
• InChI: InChI=1S/C23H26N2O5/c1-13-10-17-21(22-20(13)14(2)12-29-22)15(3)16(23(28)30-17)11-18(26)24-7-5-9-25-8-4-6-19(25)27/h10,12H,4-9,11H2,1-3H3,(H,24,26)
• InChIKey: ABFLQNFYUZSMJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164270564
• PubChem CID: 4968014

CALCULATED PROPERTIES

• Acid pKa: 14.68941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7378323
• LogD (pH = 7.4): 1.7378328
• Log P: 1.7378328
• Molar Refractivity: 112.1475 cm^3
• Polarizability: 43.715187 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds