N-[2-(2-chloro-6-fluorophenyl)ethyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 480880
• Molecular Formular: C15H18ClFN2O2
• Molecular Mass: 312.7670232
• Monoisotopic Mass: 312.10408373
• SMILES: C1(C(=O)NCCc2c(Cl)cccc2F)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCc1c(F)cccc1Cl
• InChI: InChI=1S/C15H18ClFN2O2/c1-2-19-9-10(8-14(19)20)15(21)18-7-6-11-12(16)4-3-5-13(11)17/h3-5,10H,2,6-9H2,1H3,(H,18,21)
• InChIKey: RWFBOJBRXZHJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chloro-6-fluorophenyl)ethyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2-chloro-6-fluorophenyl)ethyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[2-(2-chloro-6-fluorophenyl)ethyl]-1-ethyl-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.160033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.556141
• LogD (pH = 7.4): 1.556141
• Log P: 1.5561411
• Molar Refractivity: 79.0968 cm^3
• Polarizability: 30.211206 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.08
• LOG S: -2.4
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5