{3-[5-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl}methanol

• ChemBase ID: 330425
• Molecular Formular: C14H12N2O2S
• Molecular Mass: 272.32228
• Monoisotopic Mass: 272.06194863
• SMILES: n1c(noc1Cc1cscc1)c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)c1noc(n1)Cc1cscc1
• InChI: InChI=1S/C14H12N2O2S/c17-8-10-2-1-3-12(6-10)14-15-13(18-16-14)7-11-4-5-19-9-11/h1-6,9,17H,7-8H2
• InChIKey: LGVCBEWTHLJEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[5-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl}methanol
• IUPAC Traditional name: {3-[5-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl}methanol
• Synonyms: {3-[5-(3-thienylmethyl)-1,2,4-oxadiazol-3-yl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.815138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1397657
• LogD (pH = 7.4): 3.1397657
• Log P: 3.1397657
• Molar Refractivity: 85.1695 cm^3
• Polarizability: 28.18151 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.12
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 4