5-(1-tert-butyl-1H-pyrrol-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 854177
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: n1c(c2cn(cc2)C(C)(C)C)onc1C1COCC1
• Canonical SMILES: CC(n1ccc(c1)c1onc(n1)C1COCC1)(C)C
• InChI: InChI=1S/C14H19N3O2/c1-14(2,3)17-6-4-10(8-17)13-15-12(16-19-13)11-5-7-18-9-11/h4,6,8,11H,5,7,9H2,1-3H3
• InChIKey: CWSXSQOJZANFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-tert-butyl-1H-pyrrol-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(1-tert-butylpyrrol-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-(1-tert-butyl-1H-pyrrol-3-yl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.561639
• LogD (pH = 7.4): 2.561639
• Log P: 2.561639
• Molar Refractivity: 83.8569 cm^3
• Polarizability: 27.970785 Å^3
• Polar Surface Area: 53.08 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 1.95
• LOG S: -2.77
• Polar Surface Area: 53.08 Å^2