N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

• ChemBase ID: 489661
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 365.15395512
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)c1cc(C#CC(O)(C)C)ccc1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1cccc(c1)C#CC(O)(C)C)C
• InChI: InChI=1S/C21H20FN3O2/c1-21(2,27)10-9-14-5-4-6-15(11-14)20(26)25(3)13-19-23-17-8-7-16(22)12-18(17)24-19/h4-8,11-12,27H,13H2,1-3H3,(H,23,24)
• InChIKey: AGQURWPCQPADJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• IUPAC Traditional name: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.068011
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7517674
• LogD (pH = 7.4): 2.8991218
• Log P: 2.9014838
• Molar Refractivity: 99.5011 cm^3
• Polarizability: 39.119457 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -3.54