5-[2-(4-chlorophenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 580852
• Molecular Formular: C14H15ClN2O2
• Molecular Mass: 278.7341
• Monoisotopic Mass: 278.08220541
• SMILES: n1c(noc1CCc1ccc(Cl)cc1)C1COCC1
• Canonical SMILES: Clc1ccc(cc1)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C14H15ClN2O2/c15-12-4-1-10(2-5-12)3-6-13-16-14(17-19-13)11-7-8-18-9-11/h1-2,4-5,11H,3,6-9H2
• InChIKey: DPMWVJLVYHNTQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-chlorophenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[2-(4-chlorophenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-[2-(4-chlorophenyl)ethyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3341367
• LogD (pH = 7.4): 3.3341367
• Log P: 3.3341367
• Molar Refractivity: 73.8626 cm^3
• Polarizability: 27.714867 Å^3
• Polar Surface Area: 48.15 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: 2.33
• LOG S: -3.22
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4