3,5-dichloro-4-methyl-N-(5-oxo-1-propylpyrrolidin-3-yl)benzamide

• ChemBase ID: 573644
• Molecular Formular: C15H18Cl2N2O2
• Molecular Mass: 329.22162
• Monoisotopic Mass: 328.07453319
• SMILES: C1(=O)N(CC(C1)NC(=O)c1cc(c(c(c1)Cl)C)Cl)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C15H18Cl2N2O2/c1-3-4-19-8-11(7-14(19)20)18-15(21)10-5-12(16)9(2)13(17)6-10/h5-6,11H,3-4,7-8H2,1-2H3,(H,18,21)
• InChIKey: PGCXFJZPJGMCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-methyl-N-(5-oxo-1-propylpyrrolidin-3-yl)benzamide
• IUPAC Traditional name: 3,5-dichloro-4-methyl-N-(5-oxo-1-propylpyrrolidin-3-yl)benzamide
• Synonyms: 3,5-dichloro-4-methyl-N-(5-oxo-1-propyl-3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.539587
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8920507
• LogD (pH = 7.4): 2.892051
• Log P: 2.892051
• Molar Refractivity: 84.0573 cm^3
• Polarizability: 32.11238 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.31
• LOG S: -4.43
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4