2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase ID: 672750
• Molecular Formular: C16H17F3N2O4
• Molecular Mass: 358.3123896
• Monoisotopic Mass: 358.11404169
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)OC(C1=O)(C)C)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O4/c1-15(2)13(23)21(14(24)25-15)9-12(22)20(3)8-10-4-6-11(7-5-10)16(17,18)19/h4-7H,8-9H2,1-3H3
• InChIKey: OEEJPKWSDPFUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• Synonyms: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-[4-(trifluoromethyl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.078033
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2248607
• LogD (pH = 7.4): 2.2248607
• Log P: 2.2248607
• Molar Refractivity: 81.4867 cm^3
• Polarizability: 30.670696 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.1
• LOG S: -3.61
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5