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

• ChemBase ID: 469142
• Molecular Formular: C15H14ClFN2O3
• Molecular Mass: 324.7346632
• Monoisotopic Mass: 324.06769822
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N1CCCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C15H14ClFN2O3/c16-12-7-10(17)3-4-14(12)21-9-11-8-13(18-22-11)15(20)19-5-1-2-6-19/h3-4,7-8H,1-2,5-6,9H2
• InChIKey: UBPPZYWHZZVBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.660981
• LogD (pH = 7.4): 2.660981
• Log P: 2.660981
• Molar Refractivity: 79.5153 cm^3
• Polarizability: 29.634787 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -4.28
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4