2,6-dichloro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}benzamide

• ChemBase ID: 405647
• Molecular Formular: C18H15Cl2FN2O2
• Molecular Mass: 381.2283032
• Monoisotopic Mass: 380.04946131
• SMILES: C(=O)(c1c(Cl)cccc1Cl)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H15Cl2FN2O2/c19-14-5-2-6-15(20)17(14)18(25)22-13-8-16(24)23(10-13)9-11-3-1-4-12(21)7-11/h1-7,13H,8-10H2,(H,22,25)
• InChIKey: BFAGKUPDAOAJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}benzamide
• IUPAC Traditional name: 2,6-dichloro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}benzamide
• Synonyms: 2,6-dichloro-N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.598826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3664742
• LogD (pH = 7.4): 3.3664718
• Log P: 3.3664744
• Molar Refractivity: 94.5725 cm^3
• Polarizability: 35.985565 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: 2.2
• LOG S: -3.86
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4