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

• ChemBase ID: 764793
• Molecular Formular: C20H20FN3O
• Molecular Mass: 337.3907032
• Monoisotopic Mass: 337.1590405
• SMILES: n1c(onc1Cc1ccccc1)CN1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H20FN3O/c21-17-10-8-16(9-11-17)18-7-4-12-24(18)14-20-22-19(23-25-20)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2
• InChIKey: BTUBPIFSIVWYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 3-benzyl-5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• Synonyms: 3-benzyl-5-{[2-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3901153
• LogD (pH = 7.4): 4.455334
• Log P: 4.518716
• Molar Refractivity: 95.9303 cm^3
• Polarizability: 36.03596 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.7
• LOG S: -3.55
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5