3-acetamido-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzamide

• ChemBase ID: 540452
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1(C(=O)CC(NC(=O)c2cc(NC(=O)C)ccc2)C1)CCc1ccccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)NC1CC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-15(25)22-18-9-5-8-17(12-18)21(27)23-19-13-20(26)24(14-19)11-10-16-6-3-2-4-7-16/h2-9,12,19H,10-11,13-14H2,1H3,(H,22,25)(H,23,27)
• InChIKey: KXBKPKISCUNWLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzamide
• IUPAC Traditional name: 3-acetamido-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzamide
• Synonyms: 3-(acetylamino)-N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.921812
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5420544
• LogD (pH = 7.4): 1.5420544
• Log P: 1.5420545
• Molar Refractivity: 104.3645 cm^3
• Polarizability: 39.16591 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -4.25
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6