5-[(oxolan-2-ylmethoxy)methyl]-3-(thiophen-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 522937
• Molecular Formular: C12H14N2O3S
• Molecular Mass: 266.31616
• Monoisotopic Mass: 266.07251332
• SMILES: n1c(noc1COCC1OCCC1)c1cscc1
• Canonical SMILES: C1COC(C1)COCc1onc(n1)c1cscc1
• InChI: InChI=1S/C12H14N2O3S/c1-2-10(16-4-1)6-15-7-11-13-12(14-17-11)9-3-5-18-8-9/h3,5,8,10H,1-2,4,6-7H2
• InChIKey: CMIRPXCLWZLITK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(oxolan-2-ylmethoxy)methyl]-3-(thiophen-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[(oxolan-2-ylmethoxy)methyl]-3-(thiophen-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-[(tetrahydro-2-furanylmethoxy)methyl]-3-(3-thienyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1816282
• LogD (pH = 7.4): 2.1816282
• Log P: 2.1816282
• Molar Refractivity: 78.3398 cm^3
• Polarizability: 26.154808 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.58
• LOG S: -2.49
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 5