N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase ID: 384316
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: C(=O)(Nc1c(CC)cccc1)c1cc(NC(=O)C2NCC=C2)ccc1
• Canonical SMILES: CCc1ccccc1NC(=O)c1cccc(c1)NC(=O)C1C=CCN1
• InChI: InChI=1S/C20H21N3O2/c1-2-14-7-3-4-10-17(14)23-19(24)15-8-5-9-16(13-15)22-20(25)18-11-6-12-21-18/h3-11,13,18,21H,2,12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: INIRSAHJAVPRQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-2,5-dihydro-1H-pyrrole-2-carboxamide
• Synonyms: N-(3-{[(2-ethylphenyl)amino]carbonyl}phenyl)-2,5-dihydro-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.83478
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.3815993
• LogD (pH = 7.4): 1.9538802
• Log P: 3.3369286
• Molar Refractivity: 102.3259 cm^3
• Polarizability: 37.503933 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.94
• LOG S: -3.3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5