2-(1H-1,3-benzodiazol-2-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]acetamide

• ChemBase ID: 794172
• Molecular Formular: C17H16FN3O2
• Molecular Mass: 313.3262432
• Monoisotopic Mass: 313.12265499
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)NC(c1cc(c(cc1)O)F)C
• Canonical SMILES: O=C(NC(c1ccc(c(c1)F)O)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H16FN3O2/c1-10(11-6-7-15(22)12(18)8-11)19-17(23)9-16-20-13-4-2-3-5-14(13)21-16/h2-8,10,22H,9H2,1H3,(H,19,23)(H,20,21)
• InChIKey: ZXHNBCHFPZTBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]acetamide
• Synonyms: 2-(1H-benzimidazol-2-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.392993
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5049753
• LogD (pH = 7.4): 2.6274078
• Log P: 2.6717155
• Molar Refractivity: 83.7009 cm^3
• Polarizability: 33.063583 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.06
• LOG S: -2.66
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4