3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3-oxazolidin-2-one

• ChemBase ID: 663539
• Molecular Formular: C11H11ClFNO2
• Molecular Mass: 243.6619432
• Monoisotopic Mass: 243.0462345
• SMILES: c1(CN2C(=O)OCC2)c(c(ccc1Cl)C)F
• Canonical SMILES: O=C1OCCN1Cc1c(Cl)ccc(c1F)C
• InChI: InChI=1S/C11H11ClFNO2/c1-7-2-3-9(12)8(10(7)13)6-14-4-5-16-11(14)15/h2-3H,4-6H2,1H3
• InChIKey: QPXMFSFIQVVSDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3-oxazolidin-2-one
• Synonyms: 3-(6-chloro-2-fluoro-3-methylbenzyl)-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.849471
• LogD (pH = 7.4): 2.849471
• Log P: 2.849471
• Molar Refractivity: 58.5889 cm^3
• Polarizability: 22.28815 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.11
• LOG S: -2.78
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2