2-(ethoxymethyl)-N-[4-(furan-2-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 824208
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: C(=O)(N1C(COCC)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: CCOCC1CCCN1C(=O)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C18H22N2O3/c1-2-22-13-16-5-3-11-20(16)18(21)19-15-9-7-14(8-10-15)17-6-4-12-23-17/h4,6-10,12,16H,2-3,5,11,13H2,1H3,(H,19,21)
• InChIKey: HZPOQDMFRBVGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethoxymethyl)-N-[4-(furan-2-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(ethoxymethyl)-N-[4-(furan-2-yl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: 2-(ethoxymethyl)-N-[4-(2-furyl)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 89.9215 cm^3
• Polarizability: 35.16854 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.016617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8076317
• LogD (pH = 7.4): 2.8076308
• Log P: 2.8076317

供应商提供(Chembridge)

• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -3.93