N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-(pyridin-3-yloxy)acetamide

• ChemBase ID: 685771
• Molecular Formular: C17H17FN4O2
• Molecular Mass: 328.3408832
• Monoisotopic Mass: 328.13355402
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(C(=O)COc1cnccc1)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(C(=O)COc1cccnc1)C
• InChI: InChI=1S/C17H17FN4O2/c1-22(17(23)11-24-13-3-2-7-19-10-13)8-6-16-20-14-5-4-12(18)9-15(14)21-16/h2-5,7,9-10H,6,8,11H2,1H3,(H,20,21)
• InChIKey: LFEYZNVYPNHXML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.882198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88419604
• LogD (pH = 7.4): 1.1750811
• Log P: 1.1799073
• Molar Refractivity: 85.8304 cm^3
• Polarizability: 34.09488 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -2.73
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6