5-(2-methyloxolan-2-yl)-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole

• ChemBase ID: 574559
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: n1c(onc1Cc1cscc1)C1(OCCC1)C
• Canonical SMILES: CC1(CCCO1)c1onc(n1)Cc1cscc1
• InChI: InChI=1S/C12H14N2O2S/c1-12(4-2-5-15-12)11-13-10(14-16-11)7-9-3-6-17-8-9/h3,6,8H,2,4-5,7H2,1H3
• InChIKey: FPSGXAMCOYLHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methyloxolan-2-yl)-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(2-methyloxolan-2-yl)-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole
• Synonyms: 5-(2-methyltetrahydro-2-furanyl)-3-(3-thienylmethyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.646415
• LogD (pH = 7.4): 2.646415
• Log P: 2.646415
• Molar Refractivity: 66.0199 cm^3
• Polarizability: 24.670233 Å^3
• Polar Surface Area: 48.15 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: 1.67
• LOG S: -2.45
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3