N'-butyl-N'-[(2-fluorophenyl)methyl]-N,N-dimethylbutanediamide

• ChemBase ID: 594306
• Molecular Formular: C17H25FN2O2
• Molecular Mass: 308.3910032
• Monoisotopic Mass: 308.19000627
• SMILES: C(=O)(N(Cc1c(F)cccc1)CCCC)CCC(=O)N(C)C
• Canonical SMILES: CCCCN(C(=O)CCC(=O)N(C)C)Cc1ccccc1F
• InChI: InChI=1S/C17H25FN2O2/c1-4-5-12-20(13-14-8-6-7-9-15(14)18)17(22)11-10-16(21)19(2)3/h6-9H,4-5,10-13H2,1-3H3
• InChIKey: GSTWTRYXLVCTTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-butyl-N'-[(2-fluorophenyl)methyl]-N,N-dimethylbutanediamide
• IUPAC Traditional name: N'-butyl-N'-[(2-fluorophenyl)methyl]-N,N-dimethylsuccinamide
• Synonyms: N-butyl-N-(2-fluorobenzyl)-N',N'-dimethylsuccinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.07341
• LogD (pH = 7.4): 2.07341
• Log P: 2.07341
• Molar Refractivity: 85.4708 cm^3
• Polarizability: 32.666622 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.81
• LOG S: -3.85
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 8