3-(1H-imidazol-2-yl)-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase ID: 621920
• Molecular Formular: C14H12N4O2
• Molecular Mass: 268.27068
• Monoisotopic Mass: 268.09602564
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)NCc1nocc1
• InChI: InChI=1S/C14H12N4O2/c19-14(17-9-12-4-7-20-18-12)11-3-1-2-10(8-11)13-15-5-6-16-13/h1-8H,9H2,(H,15,16)(H,17,19)
• InChIKey: FPGFPEOIYJEXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-N-(1,2-oxazol-3-ylmethyl)benzamide
• Synonyms: 3-(1H-imidazol-2-yl)-N-(isoxazol-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6195135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45996836
• LogD (pH = 7.4): 1.0958407
• Log P: 1.1243528
• Molar Refractivity: 83.6219 cm^3
• Polarizability: 27.665754 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -1.79
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4