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

• ChemBase ID: 755920
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: C(=O)(Nc1c(NC(=O)CCCC)ccc(c1)C)C1NCC=C1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)C1C=CCN1)C
• InChI: InChI=1S/C17H23N3O2/c1-3-4-7-16(21)19-13-9-8-12(2)11-15(13)20-17(22)14-6-5-10-18-14/h5-6,8-9,11,14,18H,3-4,7,10H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: LVALZKOPFPCGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1370735
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.32410377
• LogD (pH = 7.4): 1.2513083
• Log P: 2.6278586
• Molar Refractivity: 90.8833 cm^3
• Polarizability: 33.45613 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: 1.88
• LOG S: -3.0
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6