1-ethyl-N-[3-(furan-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 386852
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: C1(C(=O)NCCCc2occc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCCc1ccco1
• InChI: InChI=1S/C14H20N2O3/c1-2-16-10-11(9-13(16)17)14(18)15-7-3-5-12-6-4-8-19-12/h4,6,8,11H,2-3,5,7,9-10H2,1H3,(H,15,18)
• InChIKey: GRUAMDNZGHJURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[3-(furan-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[3-(furan-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-ethyl-N-[3-(2-furyl)propyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.251198
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15830225
• LogD (pH = 7.4): 0.1583023
• Log P: 0.15830232
• Molar Refractivity: 71.2215 cm^3
• Polarizability: 27.32868 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.49
• LOG S: -1.55
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6