3-methoxy-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]benzamide

• ChemBase ID: 864170
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: C1(=O)N(CC(C1)NC(=O)c1cc(OC)ccc1)CCCc1ccccc1
• Canonical SMILES: COc1cccc(c1)C(=O)NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-26-19-11-5-10-17(13-19)21(25)22-18-14-20(24)23(15-18)12-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-11,13,18H,6,9,12,14-15H2,1H3,(H,22,25)
• InChIKey: CFINMAUFIXOZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.679823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5912414
• LogD (pH = 7.4): 2.5912416
• Log P: 2.5912416
• Molar Refractivity: 100.5657 cm^3
• Polarizability: 38.64106 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.79
• LOG S: -3.94
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6