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

• ChemBase ID: 345161
• Molecular Formular: C13H14N4O2
• Molecular Mass: 258.27586
• Monoisotopic Mass: 258.11167571
• SMILES: c1(c2n(Cc3onc(c3)C)ccn2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1Cc1onc(c1)C
• InChI: InChI=1S/C13H14N4O2/c1-3-10-7-12(19-16-10)13-14-4-5-17(13)8-11-6-9(2)15-18-11/h4-7H,3,8H2,1-2H3
• InChIKey: FHINEFQMOGTVER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-imidazol-2-yl}-1,2-oxazole
• IUPAC Traditional name: 3-ethyl-5-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]imidazol-2-yl}-1,2-oxazole
• Synonyms: 3-ethyl-5-{1-[(3-methylisoxazol-5-yl)methyl]-1H-imidazol-2-yl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3204995
• LogD (pH = 7.4): 1.3595388
• Log P: 1.3600645
• Molar Refractivity: 80.0726 cm^3
• Polarizability: 26.145187 Å^3
• Polar Surface Area: 69.88 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: 0.25
• LOG S: -2.61
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 4