N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methanesulfonyl-N-methylacetamide

• ChemBase ID: 645501
• Molecular Formular: C13H16FN3O3S
• Molecular Mass: 313.3478432
• Monoisotopic Mass: 313.08964061
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(C(=O)CS(=O)(=O)C)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(C(=O)CS(=O)(=O)C)C
• InChI: InChI=1S/C13H16FN3O3S/c1-17(13(18)8-21(2,19)20)6-5-12-15-10-4-3-9(14)7-11(10)16-12/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
• InChIKey: KQBQNFXGXRBERD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methanesulfonyl-N-methylacetamide
• IUPAC Traditional name: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methanesulfonyl-N-methylacetamide
• Synonyms: N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methyl-2-(methylsulfonyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.561337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49282694
• LogD (pH = 7.4): -0.2952466
• Log P: -0.26239884
• Molar Refractivity: 75.7501 cm^3
• Polarizability: 30.794764 Å^3
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.1
• LOG S: -3.93
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 5