N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(thiophen-2-yl)butanamide

• ChemBase ID: 515724
• Molecular Formular: C19H21FN2O2S
• Molecular Mass: 360.4456432
• Monoisotopic Mass: 360.13077714
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCc1sccc1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1ccc(cc1)F)CCCc1cccs1
• InChI: InChI=1S/C19H21FN2O2S/c20-15-8-6-14(7-9-15)12-22-13-16(11-19(22)24)21-18(23)5-1-3-17-4-2-10-25-17/h2,4,6-10,16H,1,3,5,11-13H2,(H,21,23)
• InChIKey: BIPBJNFXABBCLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(thiophen-2-yl)butanamide
• IUPAC Traditional name: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(thiophen-2-yl)butanamide
• Synonyms: N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-4-(2-thienyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.808677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.940569
• LogD (pH = 7.4): 2.940569
• Log P: 2.940569
• Molar Refractivity: 95.2602 cm^3
• Polarizability: 36.52828 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.53
• LOG S: -4.28
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7