N-(4-pentanamidophenyl)-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase ID: 522496
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: C(=O)(Nc1ccc(NC(=O)CCCC)cc1)C1NCC=C1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)C1NCC=C1
• InChI: InChI=1S/C16H21N3O2/c1-2-3-6-15(20)18-12-7-9-13(10-8-12)19-16(21)14-5-4-11-17-14/h4-5,7-10,14,17H,2-3,6,11H2,1H3,(H,18,20)(H,19,21)
• InChIKey: NYXIBVXCNLJKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-pentanamidophenyl)-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-(4-pentanamidophenyl)-2,5-dihydro-1H-pyrrole-2-carboxamide
• Synonyms: N-[4-(pentanoylamino)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2649975
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.85277957
• LogD (pH = 7.4): 0.70775473
• Log P: 2.1144373
• Molar Refractivity: 85.8421 cm^3
• Polarizability: 31.690548 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.59
• LOG S: -2.65
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6