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

• ChemBase ID: 383984
• Molecular Formular: C11H13N3OS2
• Molecular Mass: 267.37042
• Monoisotopic Mass: 267.05000405
• SMILES: c1(nc(on1)CN1CCSCC1)c1sccc1
• Canonical SMILES: S1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C11H13N3OS2/c1-2-9(17-5-1)11-12-10(15-13-11)8-14-3-6-16-7-4-14/h1-2,5H,3-4,6-8H2
• InChIKey: QPRXUEWRJRSVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3976686
• LogD (pH = 7.4): 2.1703293
• Log P: 2.1985269
• Molar Refractivity: 82.2049 cm^3
• Polarizability: 27.474405 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.97
• LOG S: -1.71
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3