6-fluoro-2-(6-methoxy-2,6-dimethylheptyl)-1H-1,3-benzodiazole

• ChemBase ID: 820179
• Molecular Formular: C17H25FN2O
• Molecular Mass: 292.3916032
• Monoisotopic Mass: 292.19509165
• SMILES: n1c([nH]c2c1ccc(c2)F)CC(CCCC(OC)(C)C)C
• Canonical SMILES: COC(CCCC(Cc1nc2c([nH]1)cc(cc2)F)C)(C)C
• InChI: InChI=1S/C17H25FN2O/c1-12(6-5-9-17(2,3)21-4)10-16-19-14-8-7-13(18)11-15(14)20-16/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,19,20)
• InChIKey: ZGRBBEFZQQBHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-(6-methoxy-2,6-dimethylheptyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-(6-methoxy-2,6-dimethylheptyl)-3H-1,3-benzodiazole
• Synonyms: 6-fluoro-2-(6-methoxy-2,6-dimethylheptyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.12622
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4576933
• LogD (pH = 7.4): 4.166292
• Log P: 4.1947
• Molar Refractivity: 82.942 cm^3
• Polarizability: 33.321976 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.4
• LOG S: -5.09
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 7