N-[(2-fluorophenyl)methyl]-2-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}acetamide

• ChemBase ID: 370722
• Molecular Formular: C20H20FN5O2
• Molecular Mass: 381.4035032
• Monoisotopic Mass: 381.16010313
• SMILES: n1c(onc1c1ccncc1)C1N(CC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(CN1CCCC1c1onc(n1)c1ccncc1)NCc1ccccc1F
• InChI: InChI=1S/C20H20FN5O2/c21-16-5-2-1-4-15(16)12-23-18(27)13-26-11-3-6-17(26)20-24-19(25-28-20)14-7-9-22-10-8-14/h1-2,4-5,7-10,17H,3,6,11-13H2,(H,23,27)
• InChIKey: IRXBJRNKKRGQKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-2-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}acetamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-2-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}acetamide
• Synonyms: N-(2-fluorobenzyl)-2-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.144253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7336099
• LogD (pH = 7.4): 2.3843505
• Log P: 2.404026
• Molar Refractivity: 112.7168 cm^3
• Polarizability: 38.990097 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.72
• LOG S: -3.45
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6