3-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 420077
• Molecular Formular: C17H19FN4O3
• Molecular Mass: 346.3561632
• Monoisotopic Mass: 346.14411871
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CN2C(=O)OCC2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CN1CCOC1=O
• InChI: InChI=1S/C17H19FN4O3/c18-11-4-5-12-13(9-11)20-16(19-12)14-3-1-2-6-22(14)15(23)10-21-7-8-25-17(21)24/h4-5,9,14H,1-3,6-8,10H2,(H,19,20)
• InChIKey: DQYPLVULIUHLCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-{2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.46727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.162922
• LogD (pH = 7.4): 1.2705346
• Log P: 1.2721449
• Molar Refractivity: 86.5679 cm^3
• Polarizability: 34.427254 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.13
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3