5-(2-chloro-4-fluorophenoxymethyl)-3-(1,2-oxazolidine-2-carbonyl)-1,2-oxazole

• ChemBase ID: 728847
• Molecular Formular: C14H12ClFN2O4
• Molecular Mass: 326.7074832
• Monoisotopic Mass: 326.04696277
• SMILES: c1(C(=O)N2OCCC2)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCCO1
• InChI: InChI=1S/C14H12ClFN2O4/c15-11-6-9(16)2-3-13(11)20-8-10-7-12(17-22-10)14(19)18-4-1-5-21-18/h2-3,6-7H,1,4-5,8H2
• InChIKey: GOUFDWOSKUTJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-fluorophenoxymethyl)-3-(1,2-oxazolidine-2-carbonyl)-1,2-oxazole
• IUPAC Traditional name: 5-(2-chloro-4-fluorophenoxymethyl)-3-(1,2-oxazolidine-2-carbonyl)-1,2-oxazole
• Synonyms: 5-[(2-chloro-4-fluorophenoxy)methyl]-3-(2-isoxazolidinylcarbonyl)isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2947214
• LogD (pH = 7.4): 2.2947214
• Log P: 2.2947214
• Molar Refractivity: 76.2209 cm^3
• Polarizability: 28.582098 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.21
• LOG S: -3.55
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4