N-(3-cyclopentaneamidophenyl)-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 338204
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: C(=O)(N1C(C=CC1)CC)Nc1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: CCC1C=CCN1C(=O)Nc1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C19H25N3O2/c1-2-17-11-6-12-22(17)19(24)21-16-10-5-9-15(13-16)20-18(23)14-7-3-4-8-14/h5-6,9-11,13-14,17H,2-4,7-8,12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: UAHIAWXJIBGSRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyclopentaneamidophenyl)-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: N-(3-cyclopentaneamidophenyl)-2-ethyl-2,5-dihydropyrrole-1-carboxamide
• Synonyms: N-{3-[(cyclopentylcarbonyl)amino]phenyl}-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.983293
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5261948
• LogD (pH = 7.4): 3.5261939
• Log P: 3.5261948
• Molar Refractivity: 98.1477 cm^3
• Polarizability: 36.096123 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.1
• LOG S: -4.24
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4