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

• ChemBase ID: 551047
• Molecular Formular: C13H13ClN2O2
• Molecular Mass: 264.70752
• Monoisotopic Mass: 264.06655535
• SMILES: n1c(c2c(c(ccc2)C)Cl)onc1C1COCC1
• Canonical SMILES: Cc1cccc(c1Cl)c1onc(n1)C1COCC1
• InChI: InChI=1S/C13H13ClN2O2/c1-8-3-2-4-10(11(8)14)13-15-12(16-18-13)9-5-6-17-7-9/h2-4,9H,5-7H2,1H3
• InChIKey: JBDRIWXVFWBPIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4509265
• LogD (pH = 7.4): 3.4509268
• Log P: 3.4509268
• Molar Refractivity: 80.2418 cm^3
• Polarizability: 26.642748 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -3.15
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 2