2-(4-fluorophenoxymethyl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase ID: 517938
• Molecular Formular: C18H18FN3O4
• Molecular Mass: 359.3516232
• Monoisotopic Mass: 359.12813429
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCc1cc(no1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C18H18FN3O4/c1-11(2)15-7-14(26-22-15)8-20-18(23)16-9-25-17(21-16)10-24-13-5-3-12(19)4-6-13/h3-7,9,11H,8,10H2,1-2H3,(H,20,23)
• InChIKey: LJYLIJBGXIJGNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxymethyl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(4-fluorophenoxymethyl)-N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(4-fluorophenoxy)methyl]-N-[(3-isopropyl-5-isoxazolyl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.921683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5418835
• LogD (pH = 7.4): 2.5418744
• Log P: 2.541886
• Molar Refractivity: 90.7147 cm^3
• Polarizability: 33.930317 Å^3
• Polar Surface Area: 90.39 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: 2.75
• LOG S: -4.88
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 6