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

• ChemBase ID: 519802
• Molecular Formular: C20H22ClN3O2
• Molecular Mass: 371.86058
• Monoisotopic Mass: 371.14005464
• SMILES: N1(C(=O)CC(NC(=O)c2cc(N(C)C)ccc2)C1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1Cl)NC(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C20H22ClN3O2/c1-23(2)17-8-5-7-14(10-17)20(26)22-16-11-19(25)24(13-16)12-15-6-3-4-9-18(15)21/h3-10,16H,11-13H2,1-2H3,(H,22,26)
• InChIKey: MHQMNNSBRODDIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.177845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.720298
• LogD (pH = 7.4): 2.7276766
• Log P: 2.7277715
• Molar Refractivity: 103.9799 cm^3
• Polarizability: 39.137196 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 3.86
• LOG S: -4.78