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

• ChemBase ID: 352169
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N1(C(=O)NCC)C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: CCNC(=O)N1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C19H22N4O3/c1-2-21-19(25)23-12-6-9-16(23)18(24)22-15-8-3-4-10-17(15)26-14-7-5-11-20-13-14/h3-5,7-8,10-11,13,16H,2,6,9,12H2,1H3,(H,21,25)(H,22,24)
• InChIKey: POEOUYSHNLQLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.784683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4301716
• LogD (pH = 7.4): 1.4760137
• Log P: 1.476656
• Molar Refractivity: 98.3134 cm^3
• Polarizability: 37.317528 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: 1.9
• LOG S: -4.47
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4