5-{3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl}-3-(2-methylpropyl)-1,2-oxazole

• ChemBase ID: 430094
• Molecular Formular: C18H21FN2O3
• Molecular Mass: 332.3693432
• Monoisotopic Mass: 332.15362076
• SMILES: c1(C(=O)N2CC(C2)OCc2ccc(F)cc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CC(C1)OCc1ccc(cc1)F)C
• InChI: InChI=1S/C18H21FN2O3/c1-12(2)7-15-8-17(24-20-15)18(22)21-9-16(10-21)23-11-13-3-5-14(19)6-4-13/h3-6,8,12,16H,7,9-11H2,1-2H3
• InChIKey: VXJZQBAPWDRLAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl}-3-(2-methylpropyl)-1,2-oxazole
• IUPAC Traditional name: 5-{3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl}-3-(2-methylpropyl)-1,2-oxazole
• Synonyms: 5-({3-[(4-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-3-isobutylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8277194
• LogD (pH = 7.4): 2.8277202
• Log P: 2.8277202
• Molar Refractivity: 88.191 cm^3
• Polarizability: 33.08341 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.58
• LOG S: -2.97
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6