2-(3-fluorophenoxymethyl)-4-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-1,3-oxazole

• ChemBase ID: 483754
• Molecular Formular: C17H15FN4O3
• Molecular Mass: 342.3244032
• Monoisotopic Mass: 342.11281858
• SMILES: c1(C(=O)N2CC(n3nccc3)C2)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CC(C1)n1cccn1
• InChI: InChI=1S/C17H15FN4O3/c18-12-3-1-4-14(7-12)24-11-16-20-15(10-25-16)17(23)21-8-13(9-21)22-6-2-5-19-22/h1-7,10,13H,8-9,11H2
• InChIKey: PNSNQMUCWSVNRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenoxymethyl)-4-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-1,3-oxazole
• IUPAC Traditional name: 2-(3-fluorophenoxymethyl)-4-[3-(pyrazol-1-yl)azetidine-1-carbonyl]-1,3-oxazole
• Synonyms: 2-[(3-fluorophenoxy)methyl]-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4993532
• LogD (pH = 7.4): 1.4994718
• Log P: 1.4994732
• Molar Refractivity: 96.58 cm^3
• Polarizability: 32.251812 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.6
• LOG S: -2.49
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 5