N-[3-(4-methylbenzamido)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase ID: 489141
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: C(=O)(Nc1cc(NC(=O)C2NCC=C2)ccc1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1C=CCN1)Nc1cccc(c1)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H19N3O2/c1-13-7-9-14(10-8-13)18(23)21-15-4-2-5-16(12-15)22-19(24)17-6-3-11-20-17/h2-10,12,17,20H,11H2,1H3,(H,21,23)(H,22,24)
• InChIKey: AEAQHRQYGZTQAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methylbenzamido)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[3-(4-methylbenzamido)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
• Synonyms: N-{3-[(4-methylbenzoyl)amino]phenyl}-2,5-dihydro-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.937027
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.06929204
• LogD (pH = 7.4): 1.4968297
• Log P: 2.89236
• Molar Refractivity: 97.7249 cm^3
• Polarizability: 35.660923 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.99
• LOG S: -3.24
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4