3-acetamido-N-[3-(4-methylphenyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 835920
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: C(=O)(N1CC(NC(=O)C)CC1)Nc1cc(c2ccc(cc2)C)ccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C20H23N3O2/c1-14-6-8-16(9-7-14)17-4-3-5-18(12-17)22-20(25)23-11-10-19(13-23)21-15(2)24/h3-9,12,19H,10-11,13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: WLXDOGXLZOEUQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-[3-(4-methylphenyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-acetamido-N-[3-(4-methylphenyl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: 3-(acetylamino)-N-(4'-methylbiphenyl-3-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.270181
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4554741
• LogD (pH = 7.4): 2.4554737
• Log P: 2.4554741
• Molar Refractivity: 99.5287 cm^3
• Polarizability: 38.749073 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.96
• LOG S: -3.33
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3