2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-6-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 468765
• Molecular Formular: C17H15FN2O2
• Molecular Mass: 298.3116032
• Monoisotopic Mass: 298.11175595
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H15FN2O2/c1-10(6-11-2-5-15-16(7-11)22-9-21-15)17-19-13-4-3-12(18)8-14(13)20-17/h2-5,7-8,10H,6,9H2,1H3,(H,19,20)
• InChIKey: HBKUIUNKWHYKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-6-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-5-fluoro-3H-1,3-benzodiazole
• Synonyms: 2-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-6-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.04321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2897727
• LogD (pH = 7.4): 3.9468055
• Log P: 3.970399
• Molar Refractivity: 79.2899 cm^3
• Polarizability: 31.716911 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.97
• LOG S: -4.76
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 3