3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 334152
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: n1c(c2sc3c(c2)CCCC3)onc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C14H16N2O2S/c1-2-4-11-9(3-1)7-12(19-11)14-15-13(16-18-14)10-5-6-17-8-10/h7,10H,1-6,8H2
• InChIKey: WQFPRFTYLSUCRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazole
• Synonyms: 5-(4,5,6,7-tetrahydro-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): 3.569817
• LogD (pH = 7.4): 3.569817
• Log P: 3.569817
• Molar Refractivity: 84.706 cm^3
• Polarizability: 28.148329 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: 3.02
• LOG S: -3.79
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 2