2-(2-methylphenyl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 574422
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: C1(=O)N(CC(C1)NC(=O)Cc1c(C)cccc1)CCCc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1C)NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-17-8-5-6-12-19(17)14-21(25)23-20-15-22(26)24(16-20)13-7-11-18-9-3-2-4-10-18/h2-6,8-10,12,20H,7,11,13-16H2,1H3,(H,23,25)
• InChIKey: HQLVINPJJVAWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-(2-methylphenyl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide
• Synonyms: 2-(2-methylphenyl)-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6852865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2424996
• LogD (pH = 7.4): 3.2424996
• Log P: 3.2424996
• Molar Refractivity: 103.1951 cm^3
• Polarizability: 39.953587 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.19
• LOG S: -4.39
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7