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

• ChemBase ID: 756855
• Molecular Formular: C19H18ClN3O
• Molecular Mass: 339.81872
• Monoisotopic Mass: 339.11383989
• SMILES: n1c(noc1CN1CC(c2c(Cl)cccc2)CC1)c1ccccc1
• Canonical SMILES: Clc1ccccc1C1CCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H18ClN3O/c20-17-9-5-4-8-16(17)15-10-11-23(12-15)13-18-21-19(22-24-18)14-6-2-1-3-7-14/h1-9,15H,10-13H2
• InChIKey: YEWIRJOZHOFVQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6896675
• LogD (pH = 7.4): 4.3470736
• Log P: 4.7246523
• Molar Refractivity: 106.8673 cm^3
• Polarizability: 37.095913 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.33
• LOG S: -3.99
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4