5-(2,4-difluorophenoxymethyl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 359194
• Molecular Formular: C20H22F2N4O3
• Molecular Mass: 404.4104864
• Monoisotopic Mass: 404.16599702
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C20H22F2N4O3/c1-20(2,3)18(10-26-7-6-23-12-26)24-19(27)16-9-14(29-25-16)11-28-17-5-4-13(21)8-15(17)22/h4-9,12,18H,10-11H2,1-3H3,(H,24,27)
• InChIKey: NLDSWOKXSZEOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-difluorophenoxymethyl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,4-difluorophenoxymethyl)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,4-difluorophenoxy)methyl]-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.277243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6277158
• LogD (pH = 7.4): 3.0920818
• Log P: 3.1591628
• Molar Refractivity: 102.2422 cm^3
• Polarizability: 38.207756 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.21
• LOG S: -5.26
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8