5-(2-chloro-4-fluorophenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 764823
• Molecular Formular: C15H12ClFN4O3
• Molecular Mass: 350.7321832
• Monoisotopic Mass: 350.05819616
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCc1ncc[nH]1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C15H12ClFN4O3/c16-11-5-9(17)1-2-13(11)23-8-10-6-12(21-24-10)15(22)20-7-14-18-3-4-19-14/h1-6H,7-8H2,(H,18,19)(H,20,22)
• InChIKey: WODWBFUUKMGZSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-fluorophenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2-chloro-4-fluorophenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-(1H-imidazol-2-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.989038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0773925
• LogD (pH = 7.4): 1.6856471
• Log P: 1.710677
• Molar Refractivity: 83.972 cm^3
• Polarizability: 31.299723 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.08
• LOG S: -3.13
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6