2-chloro-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol

• ChemBase ID: 370282
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: n1c(noc1c1cc(c(cc1)O)Cl)C1COCC1
• Canonical SMILES: Oc1ccc(cc1Cl)c1onc(n1)C1COCC1
• InChI: InChI=1S/C12H11ClN2O3/c13-9-5-7(1-2-10(9)16)12-14-11(15-18-12)8-3-4-17-6-8/h1-2,5,8,16H,3-4,6H2
• InChIKey: LRDBJNXAYPUYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
• IUPAC Traditional name: 2-chloro-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
• Synonyms: 2-chloro-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.878274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6539495
• LogD (pH = 7.4): 2.04257
• Log P: 2.6716692
• Molar Refractivity: 77.1815 cm^3
• Polarizability: 25.532854 Å^3
• Polar Surface Area: 68.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -2.38
• Polar Surface Area: 68.38 Å^2
• Rotatable Bonds: 2