N-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase ID: 853472
• Molecular Formular: C14H11N3O2S
• Molecular Mass: 285.32104
• Monoisotopic Mass: 285.05719761
• SMILES: n1c(noc1CNC(=O)c1ccccc1)c1cscc1
• Canonical SMILES: O=C(c1ccccc1)NCc1onc(n1)c1cscc1
• InChI: InChI=1S/C14H11N3O2S/c18-14(10-4-2-1-3-5-10)15-8-12-16-13(17-19-12)11-6-7-20-9-11/h1-7,9H,8H2,(H,15,18)
• InChIKey: VVSAARLHICWGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC Traditional name: N-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• Synonyms: N-{[3-(3-thienyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.791963
• LogD (pH = 7.4): 2.791963
• Log P: 2.791963
• Molar Refractivity: 87.1057 cm^3
• Polarizability: 28.67902 Å^3
• Polar Surface Area: 68.02 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: 1.97
• LOG S: -2.96
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4