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

• ChemBase ID: 517653
• Molecular Formular: C13H15F2NO2
• Molecular Mass: 255.2605064
• Monoisotopic Mass: 255.10708517
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)Cc1cc(c(cc1)F)F
• Canonical SMILES: CC([C@H]1COC(=O)N1Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C13H15F2NO2/c1-8(2)12-7-18-13(17)16(12)6-9-3-4-10(14)11(15)5-9/h3-5,8,12H,6-7H2,1-2H3/t12-/m1/s1
• InChIKey: VOUOHJIPLRPNPA-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1787772
• LogD (pH = 7.4): 3.1787772
• Log P: 3.1787772
• Molar Refractivity: 62.3737 cm^3
• Polarizability: 23.826532 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: 2.83
• LOG S: -3.48
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3