1-cyclopropyl-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 698317
• Molecular Formular: C19H19FN2O3
• Molecular Mass: 342.3641632
• Monoisotopic Mass: 342.1379707
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1oc(cc1)c1ccc(cc1)F)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1ccc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN2O3/c20-14-3-1-12(2-4-14)17-8-7-16(25-17)10-21-19(24)13-9-18(23)22(11-13)15-5-6-15/h1-4,7-8,13,15H,5-6,9-11H2,(H,21,24)
• InChIKey: BSRLJIZIYLWQOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-cyclopropyl-N-{[5-(4-fluorophenyl)-2-furyl]methyl}-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.086423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3996649
• LogD (pH = 7.4): 1.3996642
• Log P: 1.3996649
• Molar Refractivity: 89.4042 cm^3
• Polarizability: 35.343857 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.34
• LOG S: -2.84
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5