N-[2-(2-fluorophenoxy)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 692386
• Molecular Formular: C19H20FN3O3
• Molecular Mass: 357.3788032
• Monoisotopic Mass: 357.14886974
• SMILES: N1(C(=O)CC(C1)C(=O)NCCOc1c(F)cccc1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCOc1ccccc1F
• InChI: InChI=1S/C19H20FN3O3/c20-16-6-1-2-7-17(16)26-10-9-22-19(25)14-11-18(24)23(12-14)13-15-5-3-4-8-21-15/h1-8,14H,9-13H2,(H,22,25)
• InChIKey: ZMCOSHQFEBQPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenoxy)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2-fluorophenoxy)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[2-(2-fluorophenoxy)ethyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5118265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.79679006
• LogD (pH = 7.4): 0.81424874
• Log P: 0.8144763
• Molar Refractivity: 92.6615 cm^3
• Polarizability: 35.828876 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: -2.07
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7