5-(5-chloronaphthalen-1-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 688920
• Molecular Formular: C16H13ClN2O2
• Molecular Mass: 300.73962
• Monoisotopic Mass: 300.06655535
• SMILES: n1c(onc1C1COCC1)c1c2c(c(Cl)ccc2)ccc1
• Canonical SMILES: Clc1cccc2c1cccc2c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H13ClN2O2/c17-14-6-2-3-11-12(14)4-1-5-13(11)16-18-15(19-21-16)10-7-8-20-9-10/h1-6,10H,7-9H2
• InChIKey: OMEXBDGFDRYROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chloronaphthalen-1-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(5-chloronaphthalen-1-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-(5-chloro-1-naphthyl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 3.56
• LOG S: -4.43

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9519897
• LogD (pH = 7.4): 3.9519897
• Log P: 3.9519897
• Molar Refractivity: 91.6508 cm^3
• Polarizability: 32.342434 Å^3
• Polar Surface Area: 48.15 Å^2