5-(2-chloro-4-fluorophenoxymethyl)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-1,2-oxazole

• ChemBase ID: 561711
• Molecular Formular: C17H18ClFN2O3
• Molecular Mass: 352.7878232
• Monoisotopic Mass: 352.09899835
• SMILES: c1(C(=O)N2[C@@H](CC[C@H]2C)C)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1[C@H](C)CC[C@H]1C
• InChI: InChI=1S/C17H18ClFN2O3/c1-10-3-4-11(2)21(10)17(22)15-8-13(24-20-15)9-23-16-6-5-12(19)7-14(16)18/h5-8,10-11H,3-4,9H2,1-2H3/t10-,11-/m1/s1
• InChIKey: ZSQLGAHXOOMTRD-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-fluorophenoxymethyl)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-1,2-oxazole
• IUPAC Traditional name: 5-(2-chloro-4-fluorophenoxymethyl)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-1,2-oxazole
• Synonyms: 5-[(2-chloro-4-fluorophenoxy)methyl]-3-{[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]carbonyl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.494131
• LogD (pH = 7.4): 3.494131
• Log P: 3.494131
• Molar Refractivity: 88.3529 cm^3
• Polarizability: 33.275383 Å^3
• Polar Surface Area: 55.57 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: 1.52
• LOG S: -3.07
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4