2-butyl-N-(2-fluoro-5-propanamidophenyl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 696967
• Molecular Formular: C18H24FN3O2
• Molecular Mass: 333.4004632
• Monoisotopic Mass: 333.18525524
• SMILES: C(=O)(N1C(C=CC1)CCCC)Nc1cc(NC(=O)CC)ccc1F
• Canonical SMILES: CCCCC1C=CCN1C(=O)Nc1cc(ccc1F)NC(=O)CC
• InChI: InChI=1S/C18H24FN3O2/c1-3-5-7-14-8-6-11-22(14)18(24)21-16-12-13(9-10-15(16)19)20-17(23)4-2/h6,8-10,12,14H,3-5,7,11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: BUVJQACLODSKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-(2-fluoro-5-propanamidophenyl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: 2-butyl-N-(2-fluoro-5-propanamidophenyl)-2,5-dihydropyrrole-1-carboxamide
• Synonyms: 2-butyl-N-[2-fluoro-5-(propionylamino)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.262455
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5896356
• LogD (pH = 7.4): 3.5895798
• Log P: 3.5896363
• Molar Refractivity: 95.5918 cm^3
• Polarizability: 34.663925 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.5
• LOG S: -4.62
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6