3-[(4-fluorophenyl)methyl]-N-methyl-N-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 345195
• Molecular Formular: C15H19FN2O2
• Molecular Mass: 278.3219632
• Monoisotopic Mass: 278.14305608
• SMILES: C1(C(=O)N(C(C)C)C)ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: CC(N(C(=O)C1ON=C(C1)Cc1ccc(cc1)F)C)C
• InChI: InChI=1S/C15H19FN2O2/c1-10(2)18(3)15(19)14-9-13(17-20-14)8-11-4-6-12(16)7-5-11/h4-7,10,14H,8-9H2,1-3H3
• InChIKey: NEGCZNNQYDFAMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]-N-methyl-N-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]-N-isopropyl-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-(4-fluorobenzyl)-N-isopropyl-N-methyl-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385593
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5097232
• LogD (pH = 7.4): 2.5127966
• Log P: 2.512836
• Molar Refractivity: 74.1903 cm^3
• Polarizability: 28.484453 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.38
• LOG S: -2.13
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3