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

• ChemBase ID: 786977
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(=O)C(C)C)C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C(C)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c1-14(2)20(25)23-12-6-9-17(23)19(24)22-16-8-3-4-10-18(16)26-15-7-5-11-21-13-15/h3-5,7-8,10-11,13-14,17H,6,9,12H2,1-2H3,(H,22,24)
• InChIKey: YYOROJISHYSSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.786919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4267552
• LogD (pH = 7.4): 2.4725974
• Log P: 2.4732397
• Molar Refractivity: 99.1928 cm^3
• Polarizability: 38.01219 Å^3
• Polar Surface Area: 71.53 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: 1.74
• LOG S: -3.92
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4