5-{[2-(4-ethylphenyl)-1H-imidazol-1-yl]methyl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 713640
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: n1c(noc1Cn1c(ncc1)c1ccc(cc1)CC)C(C)C
• Canonical SMILES: CCc1ccc(cc1)c1nccn1Cc1onc(n1)C(C)C
• InChI: InChI=1S/C17H20N4O/c1-4-13-5-7-14(8-6-13)17-18-9-10-21(17)11-15-19-16(12(2)3)20-22-15/h5-10,12H,4,11H2,1-3H3
• InChIKey: PFVNJQGKGJPURX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(4-ethylphenyl)-1H-imidazol-1-yl]methyl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-{[2-(4-ethylphenyl)imidazol-1-yl]methyl}-3-isopropyl-1,2,4-oxadiazole
• Synonyms: 5-{[2-(4-ethylphenyl)-1H-imidazol-1-yl]methyl}-3-isopropyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.825382
• LogD (pH = 7.4): 4.4137225
• Log P: 4.434544
• Molar Refractivity: 97.0348 cm^3
• Polarizability: 32.91591 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -3.98
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5