2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 862807
• Molecular Formular: C16H17ClFN3O2
• Molecular Mass: 337.7764832
• Monoisotopic Mass: 337.0993327
• SMILES: c1(nc(no1)CC)[C@H]1N(C(=O)Cc2c(F)cccc2Cl)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C16H17ClFN3O2/c1-2-14-19-16(23-20-14)13-7-4-8-21(13)15(22)9-10-11(17)5-3-6-12(10)18/h3,5-6,13H,2,4,7-9H2,1H3/t13-/m0/s1
• InChIKey: VJLIVTGLXWZLAA-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 5-{(2S)-1-[(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-2-yl}-3-ethyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4331114
• LogD (pH = 7.4): 3.4331114
• Log P: 3.4331114
• Molar Refractivity: 85.0957 cm^3
• Polarizability: 31.827665 Å^3
• Polar Surface Area: 59.23 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: 1.79
• LOG S: -3.19
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4