2-(3,5-difluorophenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole

• ChemBase ID: 727721
• Molecular Formular: C15H16F2N2O
• Molecular Mass: 278.2971464
• Monoisotopic Mass: 278.12306958
• SMILES: n1c(oc(c1CN1CCCC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1nc(c(o1)C)CN1CCCC1
• InChI: InChI=1S/C15H16F2N2O/c1-10-14(9-19-4-2-3-5-19)18-15(20-10)11-6-12(16)8-13(17)7-11/h6-8H,2-5,9H2,1H3
• InChIKey: HJLBAERCSPVJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-difluorophenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
• IUPAC Traditional name: 2-(3,5-difluorophenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
• Synonyms: 2-(3,5-difluorophenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.36785445
• LogD (pH = 7.4): 2.1340253
• Log P: 2.8535388
• Molar Refractivity: 83.013 cm^3
• Polarizability: 27.703112 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.34
• LOG S: -3.07
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3