benzyl({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})ethylamine

• ChemBase ID: 839489
• Molecular Formular: C20H20F2N2O
• Molecular Mass: 342.3824064
• Monoisotopic Mass: 342.15436971
• SMILES: c1(nc(c(o1)C)CN(Cc1ccccc1)CC)c1c(c(F)ccc1)F
• Canonical SMILES: CCN(Cc1nc(oc1C)c1cccc(c1F)F)Cc1ccccc1
• InChI: InChI=1S/C20H20F2N2O/c1-3-24(12-15-8-5-4-6-9-15)13-18-14(2)25-20(23-18)16-10-7-11-17(21)19(16)22/h4-11H,3,12-13H2,1-2H3
• InChIKey: RKHWZHDQLRIVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})ethylamine
• IUPAC Traditional name: benzyl({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})ethylamine
• Synonyms: N-benzyl-N-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4100251
• LogD (pH = 7.4): 4.095609
• Log P: 4.529022
• Molar Refractivity: 104.8332 cm^3
• Polarizability: 36.140217 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.51
• LOG S: -4.37
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 5