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

• ChemBase ID: 657118
• Molecular Formular: C18H16ClFN2O2
• Molecular Mass: 346.7832432
• Monoisotopic Mass: 346.08843366
• SMILES: N1(C(=O)CC(NC(=O)c2c(Cl)cccc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H16ClFN2O2/c19-16-7-2-1-6-15(16)18(24)21-14-9-17(23)22(11-14)10-12-4-3-5-13(20)8-12/h1-8,14H,9-11H2,(H,21,24)
• InChIKey: QYAZQNXQHKEQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.702978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7624295
• LogD (pH = 7.4): 2.7624295
• Log P: 2.7624297
• Molar Refractivity: 89.7677 cm^3
• Polarizability: 34.03715 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: 3.02
• LOG S: -4.16
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4