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

• ChemBase ID: 319392
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: c1(nc(no1)C1COCC1)c1c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1c1onc(n1)C1CCOC1)O
• InChI: InChI=1S/C13H14N2O4/c1-17-10-4-2-3-9(16)11(10)13-14-12(15-19-13)8-5-6-18-7-8/h2-4,8,16H,5-7H2,1H3
• InChIKey: IXKJZDSXXWVMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.891767
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9096467
• LogD (pH = 7.4): 1.7907298
• Log P: 1.911397
• Molar Refractivity: 78.8399 cm^3
• Polarizability: 26.146475 Å^3
• Polar Surface Area: 77.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.85
• LOG S: -2.11
• Polar Surface Area: 77.61 Å^2
• Rotatable Bonds: 3