2-(dimethylamino)-2-(2-fluorophenyl)-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase ID: 320476
• Molecular Formular: C18H24FN3O2
• Molecular Mass: 333.4004632
• Monoisotopic Mass: 333.18525524
• SMILES: n1oc(cc1CC(C)C)CNC(=O)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)C(c1ccccc1F)N(C)C)C
• InChI: InChI=1S/C18H24FN3O2/c1-12(2)9-13-10-14(24-21-13)11-20-18(23)17(22(3)4)15-7-5-6-8-16(15)19/h5-8,10,12,17H,9,11H2,1-4H3,(H,20,23)
• InChIKey: NWKNKTJRMSKLTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}acetamide
• Synonyms: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(3-isobutyl-5-isoxazolyl)methyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -4.02

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.992941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9271698
• LogD (pH = 7.4): 2.7076623
• Log P: 2.736531
• Molar Refractivity: 91.666 cm^3
• Polarizability: 34.800934 Å^3
• Polar Surface Area: 58.37 Å^2