3-[(2-fluoro-3-methylphenyl)methyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 586401
• Molecular Formular: C12H14FNO3
• Molecular Mass: 239.2428632
• Monoisotopic Mass: 239.09577153
• SMILES: N1(C(=O)OCC1CO)Cc1c(c(ccc1)C)F
• Canonical SMILES: Cc1cccc(c1F)CN1C(CO)COC1=O
• InChI: InChI=1S/C12H14FNO3/c1-8-3-2-4-9(11(8)13)5-14-10(6-15)7-17-12(14)16/h2-4,10,15H,5-7H2,1H3
• InChIKey: LGNSUMAFWOGRBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluoro-3-methylphenyl)methyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-[(2-fluoro-3-methylphenyl)methyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one
• Synonyms: 3-(2-fluoro-3-methylbenzyl)-4-(hydroxymethyl)-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.014724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6150914
• LogD (pH = 7.4): 1.6150914
• Log P: 1.6150914
• Molar Refractivity: 59.7466 cm^3
• Polarizability: 22.841673 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.33
• LOG S: -2.08
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3