4-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-imidazol-2-yl}-5-methyl-2-(thiophen-2-yl)-1,3-oxazole

• ChemBase ID: 575100
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c1(nc(oc1C)c1sccc1)c1n(Cc2c(onc2C)C)ccn1
• Canonical SMILES: Cc1oc(nc1c1nccn1Cc1c(C)noc1C)c1cccs1
• InChI: InChI=1S/C17H16N4O2S/c1-10-13(11(2)23-20-10)9-21-7-6-18-16(21)15-12(3)22-17(19-15)14-5-4-8-24-14/h4-8H,9H2,1-3H3
• InChIKey: OUWDMBKJKCBFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-imidazol-2-yl}-5-methyl-2-(thiophen-2-yl)-1,3-oxazole
• IUPAC Traditional name: 4-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl}-5-methyl-2-(thiophen-2-yl)-1,3-oxazole
• Synonyms: 3,5-dimethyl-4-({2-[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]-1H-imidazol-1-yl}methyl)isoxazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.26
• LOG S: -3.61
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 112.2855 cm^3
• Polarizability: 35.001488 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7721312
• LogD (pH = 7.4): 2.8512645
• Log P: 2.8523934