N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-benzothiophene-5-carboxamide

• ChemBase ID: 558210
• Molecular Formular: C16H15N3O3S
• Molecular Mass: 329.3736
• Monoisotopic Mass: 329.08341236
• SMILES: n1c(onc1CNC(=O)c1cc2c(scc2)cc1)C1OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H15N3O3S/c20-15(11-3-4-13-10(8-11)5-7-23-13)17-9-14-18-16(22-19-14)12-2-1-6-21-12/h3-5,7-8,12H,1-2,6,9H2,(H,17,20)
• InChIKey: DRVVKVIUTCPRIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-benzothiophene-5-carboxamide
• IUPAC Traditional name: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-benzothiophene-5-carboxamide
• Synonyms: N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-1-benzothiophene-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.497391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3906388
• LogD (pH = 7.4): 2.3906388
• Log P: 2.3906388
• Molar Refractivity: 86.293 cm^3
• Polarizability: 33.229565 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -3.64
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4