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

• ChemBase ID: 346393
• Molecular Formular: C20H21ClN2O4
• Molecular Mass: 388.84474
• Monoisotopic Mass: 388.11898484
• SMILES: N1(C(=O)CC(C1)NC(=O)COc1c(OC)cccc1)Cc1c(Cl)cccc1
• Canonical SMILES: COc1ccccc1OCC(=O)NC1CC(=O)N(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H21ClN2O4/c1-26-17-8-4-5-9-18(17)27-13-19(24)22-15-10-20(25)23(12-15)11-14-6-2-3-7-16(14)21/h2-9,15H,10-13H2,1H3,(H,22,24)
• InChIKey: JCBCJSSBXRGPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.964429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1247854
• LogD (pH = 7.4): 2.1247845
• Log P: 2.1247854
• Molar Refractivity: 101.3061 cm^3
• Polarizability: 39.59891 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 3.61
• LOG S: -3.08