N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-ethoxybenzamide

• ChemBase ID: 457159
• Molecular Formular: C20H21ClN2O3
• Molecular Mass: 372.84534
• Monoisotopic Mass: 372.12407022
• SMILES: N1(C(=O)CC(NC(=O)c2c(OCC)cccc2)C1)Cc1c(Cl)cccc1
• Canonical SMILES: CCOc1ccccc1C(=O)NC1CN(C(=O)C1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H21ClN2O3/c1-2-26-18-10-6-4-8-16(18)20(25)22-15-11-19(24)23(13-15)12-14-7-3-5-9-17(14)21/h3-10,15H,2,11-13H2,1H3,(H,22,25)
• InChIKey: SNTARJGWWACKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-ethoxybenzamide
• IUPAC Traditional name: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-ethoxybenzamide
• Synonyms: N-[1-(2-chlorobenzyl)-5-oxopyrrolidin-3-yl]-2-ethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8188643
• LogD (pH = 7.4): 2.8188643
• Log P: 2.8188643
• Molar Refractivity: 100.7631 cm^3
• Polarizability: 38.684864 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -4.25
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6