2,4,5-trifluoro-N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)benzamide

• ChemBase ID: 321504
• Molecular Formular: C18H14F4N2O2
• Molecular Mass: 366.3095728
• Monoisotopic Mass: 366.09914058
• SMILES: c1(C(=O)NCC2ON=C(C2)Cc2ccc(F)cc2)c(cc(c(c1)F)F)F
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)CNC(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C18H14F4N2O2/c19-11-3-1-10(2-4-11)5-12-6-13(26-24-12)9-23-18(25)14-7-16(21)17(22)8-15(14)20/h1-4,7-8,13H,5-6,9H2,(H,23,25)
• InChIKey: ZIWBEFUCVOXHGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.487664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7728307
• LogD (pH = 7.4): 3.7730086
• Log P: 3.7730138
• Molar Refractivity: 85.9609 cm^3
• Polarizability: 31.617659 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.24
• LOG S: -5.93
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 5