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

• ChemBase ID: 342018
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)CC(C)C
• Canonical SMILES: CC(CN1CCCC1C(=O)Nc1ccccc1Oc1cccnc1)C
• InChI: InChI=1S/C20H25N3O2/c1-15(2)14-23-12-6-9-18(23)20(24)22-17-8-3-4-10-19(17)25-16-7-5-11-21-13-16/h3-5,7-8,10-11,13,15,18H,6,9,12,14H2,1-2H3,(H,22,24)
• InChIKey: KRVFMECDRKDYJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.799267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77087057
• LogD (pH = 7.4): 2.5756872
• Log P: 3.2471263
• Molar Refractivity: 99.4644 cm^3
• Polarizability: 38.329025 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -3.04
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5