5-ethyl-N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 319085
• Molecular Formular: C17H18FN3O3
• Molecular Mass: 331.3415232
• Monoisotopic Mass: 331.13321967
• SMILES: c1(noc(c1)CC)C(=O)NCC1ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: CCc1onc(c1)C(=O)NCC1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O3/c1-2-14-9-16(21-23-14)17(22)19-10-15-8-13(20-24-15)7-11-3-5-12(18)6-4-11/h3-6,9,15H,2,7-8,10H2,1H3,(H,19,22)
• InChIKey: JYWNNJPQYKDPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-ethyl-N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-ethyl-N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.384001
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8166752
• LogD (pH = 7.4): 2.8173747
• Log P: 2.8173876
• Molar Refractivity: 86.0554 cm^3
• Polarizability: 32.011856 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -4.93
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5