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

• ChemBase ID: 555916
• Molecular Formular: C13H11N3O2S
• Molecular Mass: 273.31034
• Monoisotopic Mass: 273.05719761
• SMILES: c1(c2nc(no2)Cc2sccc2)c(C2CC2)ocn1
• Canonical SMILES: c1oc(c(n1)c1onc(n1)Cc1cccs1)C1CC1
• InChI: InChI=1S/C13H11N3O2S/c1-2-9(19-5-1)6-10-15-13(18-16-10)11-12(8-3-4-8)17-7-14-11/h1-2,5,7-8H,3-4,6H2
• InChIKey: VLKATGOYMMUVEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.991785
• LogD (pH = 7.4): 2.991785
• Log P: 2.991785
• Molar Refractivity: 80.6924 cm^3
• Polarizability: 26.511831 Å^3
• Polar Surface Area: 64.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.93
• LOG S: -2.84
• Polar Surface Area: 64.95 Å^2
• Rotatable Bonds: 4