5-(1-benzothiophen-2-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 575528
• Molecular Formular: C14H12N2O2S
• Molecular Mass: 272.32228
• Monoisotopic Mass: 272.06194863
• SMILES: n1c(c2sc3c(c2)cccc3)onc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1cc2c(s1)cccc2
• InChI: InChI=1S/C14H12N2O2S/c1-2-4-11-9(3-1)7-12(19-11)14-15-13(16-18-14)10-5-6-17-8-10/h1-4,7,10H,5-6,8H2
• InChIKey: MDLRAOQYCFVHRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzothiophen-2-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(1-benzothiophen-2-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-(1-benzothien-2-yl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1483624
• LogD (pH = 7.4): 3.1483624
• Log P: 3.1483624
• Molar Refractivity: 83.52 cm^3
• Polarizability: 29.159956 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.82
• LOG S: -4.45
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 2