N3-ethyl-N1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-1,3-dicarboxamide

• ChemBase ID: 340153
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C(=O)(N1CC(C(=O)NCC)CC1)Nc1c(OCc2ncccc2)cccc1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)Nc1ccccc1OCc1ccccn1
• InChI: InChI=1S/C20H24N4O3/c1-2-21-19(25)15-10-12-24(13-15)20(26)23-17-8-3-4-9-18(17)27-14-16-7-5-6-11-22-16/h3-9,11,15H,2,10,12-14H2,1H3,(H,21,25)(H,23,26)
• InChIKey: AABHEXHSXIVZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-ethyl-N1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-ethyl-N1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-1,3-dicarboxamide
• Synonyms: N~3~-ethyl-N~1~-[2-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.863587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3054808
• LogD (pH = 7.4): 1.3132406
• Log P: 1.313355
• Molar Refractivity: 102.8822 cm^3
• Polarizability: 39.093983 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.33
• LOG S: -2.18
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6