5-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}-3-(propan-2-yl)-1,2-oxazole

• ChemBase ID: 682907
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: n1(c(ncc1)C1COCC1)Cc1cc(no1)C(C)C
• Canonical SMILES: CC(c1noc(c1)Cn1ccnc1C1COCC1)C
• InChI: InChI=1S/C14H19N3O2/c1-10(2)13-7-12(19-16-13)8-17-5-4-15-14(17)11-3-6-18-9-11/h4-5,7,10-11H,3,6,8-9H2,1-2H3
• InChIKey: GFRKDVNFHALWRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}-3-(propan-2-yl)-1,2-oxazole
• IUPAC Traditional name: 3-isopropyl-5-{[2-(oxolan-3-yl)imidazol-1-yl]methyl}-1,2-oxazole
• Synonyms: 3-isopropyl-5-{[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}isoxazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 0.62
• LOG S: -1.64
• Polar Surface Area: 53.08 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8416906
• LogD (pH = 7.4): 1.6381166
• Log P: 1.7177731
• Molar Refractivity: 72.0709 cm^3
• Polarizability: 27.198273 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4