2-(2,4-difluoro-3-methoxyphenyl)-1H-1,3-benzodiazole

• ChemBase ID: 766427
• Molecular Formular: C14H10F2N2O
• Molecular Mass: 260.2388064
• Monoisotopic Mass: 260.07611939
• SMILES: c1(c2c(c(c(cc2)F)OC)F)nc2c([nH]1)cccc2
• Canonical SMILES: COc1c(F)ccc(c1F)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H10F2N2O/c1-19-13-9(15)7-6-8(12(13)16)14-17-10-4-2-3-5-11(10)18-14/h2-7H,1H3,(H,17,18)
• InChIKey: KADMSXQJHKCPEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluoro-3-methoxyphenyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2,4-difluoro-3-methoxyphenyl)-1H-1,3-benzodiazole
• Synonyms: 2-(2,4-difluoro-3-methoxyphenyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.008949
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3442266
• LogD (pH = 7.4): 3.4109848
• Log P: 3.4120069
• Molar Refractivity: 76.9661 cm^3
• Polarizability: 26.736626 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.68
• LOG S: -4.24
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2