2-[4-(3,5-difluorophenyl)phenoxy]-N-methylacetamide

• ChemBase ID: 575506
• Molecular Formular: C15H13F2NO2
• Molecular Mass: 277.2660264
• Monoisotopic Mass: 277.0914351
• SMILES: c1(c2ccc(OCC(=O)NC)cc2)cc(cc(c1)F)F
• Canonical SMILES: CNC(=O)COc1ccc(cc1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C15H13F2NO2/c1-18-15(19)9-20-14-4-2-10(3-5-14)11-6-12(16)8-13(17)7-11/h2-8H,9H2,1H3,(H,18,19)
• InChIKey: VSRLRGRYOSRQHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,5-difluorophenyl)phenoxy]-N-methylacetamide
• IUPAC Traditional name: 2-[4-(3,5-difluorophenyl)phenoxy]-N-methylacetamide
• Synonyms: 2-[(3',5'-difluorobiphenyl-4-yl)oxy]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.411113
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6429205
• LogD (pH = 7.4): 2.6429205
• Log P: 2.6429205
• Molar Refractivity: 70.8937 cm^3
• Polarizability: 28.002459 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.76
• LOG S: -3.58
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4