N1-(2,5-difluorophenyl)-N3-ethylpyrrolidine-1,3-dicarboxamide

• ChemBase ID: 763365
• Molecular Formular: C14H17F2N3O2
• Molecular Mass: 297.3004864
• Monoisotopic Mass: 297.12888324
• SMILES: C(=O)(N1CC(C(=O)NCC)CC1)Nc1cc(ccc1F)F
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)Nc1cc(F)ccc1F
• InChI: InChI=1S/C14H17F2N3O2/c1-2-17-13(20)9-5-6-19(8-9)14(21)18-12-7-10(15)3-4-11(12)16/h3-4,7,9H,2,5-6,8H2,1H3,(H,17,20)(H,18,21)
• InChIKey: SEEDBQXEDJXBAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(2,5-difluorophenyl)-N3-ethylpyrrolidine-1,3-dicarboxamide
• IUPAC Traditional name: N1-(2,5-difluorophenyl)-N3-ethylpyrrolidine-1,3-dicarboxamide
• Synonyms: N~1~-(2,5-difluorophenyl)-N~3~-ethylpyrrolidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.18972
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1681566
• LogD (pH = 7.4): 1.1680906
• Log P: 1.1681575
• Molar Refractivity: 74.9183 cm^3
• Polarizability: 27.369183 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.7
• LOG S: -1.97
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3