5-{1-[(4-fluorophenyl)methanesulfonyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 435352
• Molecular Formular: C16H20FN3O3S
• Molecular Mass: 353.4117032
• Monoisotopic Mass: 353.12094074
• SMILES: S(=O)(=O)(N1C(c2nc(no2)C(C)C)CCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CS(=O)(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C16H20FN3O3S/c1-11(2)15-18-16(23-19-15)14-4-3-9-20(14)24(21,22)10-12-5-7-13(17)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3
• InChIKey: MWCGNBWJRKZHEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(4-fluorophenyl)methanesulfonyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-{1-[(4-fluorophenyl)methanesulfonyl]pyrrolidin-2-yl}-3-isopropyl-1,2,4-oxadiazole
• Synonyms: 5-{1-[(4-fluorobenzyl)sulfonyl]-2-pyrrolidinyl}-3-isopropyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.068065
• LogD (pH = 7.4): 3.068065
• Log P: 3.068065
• Molar Refractivity: 88.4809 cm^3
• Polarizability: 34.03908 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.15
• LOG S: -3.61
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 4