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

• ChemBase ID: 404648
• Molecular Formular: C17H16ClN3OS
• Molecular Mass: 345.84644
• Monoisotopic Mass: 345.07026083
• SMILES: c1(nc(on1)CN1CC(c2c(Cl)cccc2)CC1)c1sccc1
• Canonical SMILES: Clc1ccccc1C1CCN(C1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C17H16ClN3OS/c18-14-5-2-1-4-13(14)12-7-8-21(10-12)11-16-19-17(20-22-16)15-6-3-9-23-15/h1-6,9,12H,7-8,10-11H2
• InChIKey: VKHGZASQUGBVCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5552332
• LogD (pH = 7.4): 4.1065927
• Log P: 4.364283
• Molar Refractivity: 103.7572 cm^3
• Polarizability: 35.78603 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: 4.23
• LOG S: -3.94
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4