2,5-difluoro-N-(2-propoxypropyl)benzamide

• ChemBase ID: 600989
• Molecular Formular: C13H17F2NO2
• Molecular Mass: 257.2763864
• Monoisotopic Mass: 257.12273523
• SMILES: c1(C(=O)NCC(OCCC)C)c(ccc(c1)F)F
• Canonical SMILES: CC(OCCC)CNC(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C13H17F2NO2/c1-3-6-18-9(2)8-16-13(17)11-7-10(14)4-5-12(11)15/h4-5,7,9H,3,6,8H2,1-2H3,(H,16,17)
• InChIKey: MIXFJFTZXVJJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluoro-N-(2-propoxypropyl)benzamide
• IUPAC Traditional name: 2,5-difluoro-N-(2-propoxypropyl)benzamide
• Synonyms: 2,5-difluoro-N-(2-propoxypropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.596347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5818958
• LogD (pH = 7.4): 2.5818934
• Log P: 2.5818958
• Molar Refractivity: 65.2008 cm^3
• Polarizability: 24.335032 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.28
• LOG S: -3.02
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6