1-cyclobutyl-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 358836
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)C1CCC1
• Canonical SMILES: O=C(C1CCCN1C1CCC1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H23N3O2/c24-20(18-10-5-13-23(18)15-6-3-7-15)22-17-9-1-2-11-19(17)25-16-8-4-12-21-14-16/h1-2,4,8-9,11-12,14-15,18H,3,5-7,10,13H2,(H,22,24)
• InChIKey: KZBHQSFMFWWKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutyl-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-cyclobutyl-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-cyclobutyl-N-[2-(3-pyridinyloxy)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.798588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78050506
• LogD (pH = 7.4): 2.5001202
• Log P: 2.9129565
• Molar Refractivity: 97.5324 cm^3
• Polarizability: 37.598072 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -3.02
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5