N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 396480
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(c2c(C(=O)NCC3ON=C(C3)CC)cccc2)ncc[nH]1
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C16H18N4O2/c1-2-11-9-12(22-20-11)10-19-16(21)14-6-4-3-5-13(14)15-17-7-8-18-15/h3-8,12H,2,9-10H2,1H3,(H,17,18)(H,19,21)
• InChIKey: QEFHXTHSUAQVKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(1H-imidazol-2-yl)benzamide
• Synonyms: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2-(1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.35553
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4001262
• LogD (pH = 7.4): 1.9556112
• Log P: 1.9747025
• Molar Refractivity: 93.0567 cm^3
• Polarizability: 31.985409 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -2.48
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5