methyl (2S)-1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidine-2-carboxylate

• ChemBase ID: 732059
• Molecular Formular: C16H18FN3O3
• Molecular Mass: 319.3308232
• Monoisotopic Mass: 319.13321967
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C16H18FN3O3/c1-22-16(21)13-7-4-8-20(13)10-15-18-14(19-23-15)9-11-5-2-3-6-12(11)17/h2-3,5-6,13H,4,7-10H2,1H3/t13-/m0/s1
• InChIKey: KCUJFXXHNAMQSD-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.412491
• LogD (pH = 7.4): 2.5154557
• Log P: 2.5169399
• Molar Refractivity: 82.2465 cm^3
• Polarizability: 30.996134 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.9
• LOG S: -2.12
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5