4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-5-methyl-3-phenyl-1,2-oxazole

• ChemBase ID: 565661
• Molecular Formular: C21H19FN2O2
• Molecular Mass: 350.3861632
• Monoisotopic Mass: 350.14305608
• SMILES: c1(C(=O)N2CC(c3c(F)cccc3)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: Fc1ccccc1C1CCN(C1)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C21H19FN2O2/c1-14-19(20(23-26-14)15-7-3-2-4-8-15)21(25)24-12-11-16(13-24)17-9-5-6-10-18(17)22/h2-10,16H,11-13H2,1H3
• InChIKey: NDAPRMABXLXADE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-5-methyl-3-phenyl-1,2-oxazole
• IUPAC Traditional name: 4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-5-methyl-3-phenyl-1,2-oxazole
• Synonyms: 4-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-5-methyl-3-phenylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.915696
• LogD (pH = 7.4): 3.9156969
• Log P: 3.9156969
• Molar Refractivity: 98.6097 cm^3
• Polarizability: 37.74463 Å^3
• Polar Surface Area: 46.34 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: 2.15
• LOG S: -3.59
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3