2-(4-fluorophenoxymethyl)-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 864729
• Molecular Formular: C17H18FN5O3
• Molecular Mass: 359.3549232
• Monoisotopic Mass: 359.13936768
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NC(c1ncnn1C)CC
• Canonical SMILES: CCC(c1ncnn1C)NC(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C17H18FN5O3/c1-3-13(16-19-10-20-23(16)2)22-17(24)14-8-26-15(21-14)9-25-12-6-4-11(18)5-7-12/h4-8,10,13H,3,9H2,1-2H3,(H,22,24)
• InChIKey: PSBFXWBVIJMWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxymethyl)-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(4-fluorophenoxymethyl)-N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(4-fluorophenoxy)methyl]-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.186504
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7881995
• LogD (pH = 7.4): 1.788234
• Log P: 1.7882408
• Molar Refractivity: 102.0247 cm^3
• Polarizability: 33.87897 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.38
• LOG S: -2.15
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 7