(4S)-4-(propan-2-yl)-3-[(2,3,6-trifluorophenyl)methyl]-1,3-oxazolidin-2-one

• ChemBase ID: 668756
• Molecular Formular: C13H14F3NO2
• Molecular Mass: 273.2509696
• Monoisotopic Mass: 273.09766335
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)Cc1c(c(ccc1F)F)F
• Canonical SMILES: CC([C@H]1COC(=O)N1Cc1c(F)ccc(c1F)F)C
• InChI: InChI=1S/C13H14F3NO2/c1-7(2)11-6-19-13(18)17(11)5-8-9(14)3-4-10(15)12(8)16/h3-4,7,11H,5-6H2,1-2H3/t11-/m1/s1
• InChIKey: FKOGYRIGRUYFOH-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-(propan-2-yl)-3-[(2,3,6-trifluorophenyl)methyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-isopropyl-3-[(2,3,6-trifluorophenyl)methyl]-1,3-oxazolidin-2-one
• Synonyms: (4S)-4-isopropyl-3-(2,3,6-trifluorobenzyl)-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.321479
• LogD (pH = 7.4): 3.321479
• Log P: 3.321479
• Molar Refractivity: 62.5901 cm^3
• Polarizability: 23.63815 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.98
• LOG S: -3.74
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3