(2S)-1-(1,3-oxazole-5-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 475726
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: N1(C(=O)c2ocnc2)[C@H](C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cnco1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H18N4O4/c25-19(16-7-4-10-24(16)20(26)18-12-22-13-27-18)23-15-6-1-2-8-17(15)28-14-5-3-9-21-11-14/h1-3,5-6,8-9,11-13,16H,4,7,10H2,(H,23,25)/t16-/m0/s1
• InChIKey: VJAOJIBYIOJXFT-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(1,3-oxazole-5-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(1,3-oxazole-5-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(1,3-oxazol-5-ylcarbonyl)-N-[2-(pyridin-3-yloxy)phenyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.786257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8992999
• LogD (pH = 7.4): 0.9451422
• Log P: 0.94578445
• Molar Refractivity: 101.2488 cm^3
• Polarizability: 37.904945 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.56
• LOG S: -2.79
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 5