4-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-2-(trifluoromethyl)morpholine

• ChemBase ID: 398993
• Molecular Formular: C16H15Cl2F3N2O2
• Molecular Mass: 395.2037096
• Monoisotopic Mass: 394.04626775
• SMILES: c1(c(c(on1)C)CN1CC(C(F)(F)F)OCC1)c1c(Cl)cccc1Cl
• Canonical SMILES: Cc1onc(c1CN1CCOC(C1)C(F)(F)F)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H15Cl2F3N2O2/c1-9-10(7-23-5-6-24-13(8-23)16(19,20)21)15(22-25-9)14-11(17)3-2-4-12(14)18/h2-4,13H,5-8H2,1H3
• InChIKey: QVHREZGPROQTMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-2-(trifluoromethyl)morpholine
• Synonyms: 4-{[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]methyl}-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.390231
• LogD (pH = 7.4): 4.5144396
• Log P: 4.5162773
• Molar Refractivity: 89.761 cm^3
• Polarizability: 34.7044 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.18
• LOG S: -3.79
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 4