N-[(4-fluorophenyl)methyl]-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 611795
• Molecular Formular: C19H18FN5O2
• Molecular Mass: 367.3769232
• Monoisotopic Mass: 367.14445306
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)NCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H18FN5O2/c20-14-8-6-13(7-9-14)12-22-19(26)25-11-3-5-16(25)18-23-17(24-27-18)15-4-1-2-10-21-15/h1-2,4,6-10,16H,3,5,11-12H2,(H,22,26)
• InChIKey: WBQIVHFBADXGTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• Synonyms: N-(4-fluorobenzyl)-2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.1014574
• Log P: 3.1014576
• Molar Refractivity: 107.3859 cm^3
• Polarizability: 36.787796 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.897655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1014574

供应商提供(Chembridge)

• Log P: 1.88
• LOG S: -3.48
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1