N1-tert-butyl-N2-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 500765
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)NC(C)(C)C
• Canonical SMILES: O=C(C1CCCN1C(=O)NC(C)(C)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c1-21(2,3)24-20(27)25-13-7-10-17(25)19(26)23-16-9-4-5-11-18(16)28-15-8-6-12-22-14-15/h4-6,8-9,11-12,14,17H,7,10,13H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: ZQARNNYYFPBUOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-tert-butyl-N2-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: N1-tert-butyl-N2-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: N~1~-(tert-butyl)-N~2~-[2-(3-pyridinyloxy)phenyl]-1,2-pyrrolidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7845745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1273232
• LogD (pH = 7.4): 2.1731653
• Log P: 2.1738076
• Molar Refractivity: 107.3704 cm^3
• Polarizability: 40.99358 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -5.45
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5