N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 496546
• Molecular Formular: C16H17FN4O3
• Molecular Mass: 332.3295832
• Monoisotopic Mass: 332.12846864
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccc(F)cc2)nonc1C
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1nonc1C
• InChI: InChI=1S/C16H17FN4O3/c1-10-15(20-24-19-10)16(23)18-13-8-14(22)21(9-13)7-6-11-2-4-12(17)5-3-11/h2-5,13H,6-9H2,1H3,(H,18,23)
• InChIKey: DJZPULUUSIKEMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,2,5-oxadiazole-3-carboxamide
• Synonyms: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55311173
• LogD (pH = 7.4): 0.5530969
• Log P: 0.5531119
• Molar Refractivity: 84.308 cm^3
• Polarizability: 31.00213 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -3.08
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5