(2S,4S)-4-acetamido-N-ethyl-1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 761318
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: n1c(noc1c1ccc(cc1)C)CN1[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1noc(n1)c1ccc(cc1)C)NC(=O)C
• InChI: InChI=1S/C19H25N5O3/c1-4-20-18(26)16-9-15(21-13(3)25)10-24(16)11-17-22-19(27-23-17)14-7-5-12(2)6-8-14/h5-8,15-16H,4,9-11H2,1-3H3,(H,20,26)(H,21,25)/t15-,16-/m0/s1
• InChIKey: QBOBTEUTCYPUCE-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-acetamido-N-ethyl-1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-acetamido-N-ethyl-1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(acetylamino)-N-ethyl-1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.835471
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2069421
• LogD (pH = 7.4): 1.2771244
• Log P: 1.2780968
• Molar Refractivity: 112.1279 cm^3
• Polarizability: 39.1272 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.1
• LOG S: -2.85
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 6