2-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase ID: 540734
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c1(n(ccn1)CCc1nc2c([nH]1)cccc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: C1COc2c(O1)cc(cc2)c1nccn1CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H18N4O2/c1-2-4-16-15(3-1)22-19(23-16)7-9-24-10-8-21-20(24)14-5-6-17-18(13-14)26-12-11-25-17/h1-6,8,10,13H,7,9,11-12H2,(H,22,23)
• InChIKey: HCCPDNRGIMSHIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]ethyl}-1H-1,3-benzodiazole
• Synonyms: 2-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.438678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.728276
• LogD (pH = 7.4): 2.8968608
• Log P: 2.9372652
• Molar Refractivity: 107.518 cm^3
• Polarizability: 39.15811 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -4.51
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 4