1-benzyl-3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrrolidine

• ChemBase ID: 851035
• Molecular Formular: C23H24FN3O
• Molecular Mass: 377.4545632
• Monoisotopic Mass: 377.19034062
• SMILES: c12c(noc1CCN(C2)C1CN(CC1)Cc1ccccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C23H24FN3O/c24-21-9-5-4-8-19(21)23-20-16-27(13-11-22(20)28-25-23)18-10-12-26(15-18)14-17-6-2-1-3-7-17/h1-9,18H,10-16H2
• InChIKey: YMDIEHZYTDDEKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrrolidine
• IUPAC Traditional name: 1-benzyl-3-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrrolidine
• Synonyms: 5-(1-benzyl-3-pyrrolidinyl)-3-(2-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.58918667
• LogD (pH = 7.4): 2.1595936
• Log P: 3.8774734
• Molar Refractivity: 109.5191 cm^3
• Polarizability: 42.76797 Å^3
• Polar Surface Area: 32.51 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: 4.07
• LOG S: -3.35
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4