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

• ChemBase ID: 836783
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: C(=O)(Nc1c(Oc2cnccc2)cccc1)C1N(CCC1)C
• Canonical SMILES: CN1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C17H19N3O2/c1-20-11-5-8-15(20)17(21)19-14-7-2-3-9-16(14)22-13-6-4-10-18-12-13/h2-4,6-7,9-10,12,15H,5,8,11H2,1H3,(H,19,21)
• InChIKey: QQVXALIFXBMDAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.798852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36008334
• LogD (pH = 7.4): 1.828773
• Log P: 2.002823
• Molar Refractivity: 85.7202 cm^3
• Polarizability: 32.800785 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -2.56
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4