5-oxo-N-(2-phenoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 348664
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: N1(C(=O)CC(C1)C(=O)NCCOc1ccccc1)Cc1ccncc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)NCCOc1ccccc1
• InChI: InChI=1S/C19H21N3O3/c23-18-12-16(14-22(18)13-15-6-8-20-9-7-15)19(24)21-10-11-25-17-4-2-1-3-5-17/h1-9,16H,10-14H2,(H,21,24)
• InChIKey: QVTZQVIWBWDGOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-N-(2-phenoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: 5-oxo-N-(2-phenoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: 5-oxo-N-(2-phenoxyethyl)-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.190951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4806987
• LogD (pH = 7.4): 0.5886829
• Log P: 0.59030247
• Molar Refractivity: 92.9673 cm^3
• Polarizability: 36.124866 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.3
• LOG S: -1.94
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7