5-{1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole

• ChemBase ID: 593388
• Molecular Formular: C19H16N6O
• Molecular Mass: 344.36994
• Monoisotopic Mass: 344.13855916
• SMILES: c1(c2cc3c(non3)cc2)n(ccn1)CCc1nc2c([nH]1)cccc2C
• Canonical SMILES: Cc1cccc2c1nc([nH]2)CCn1ccnc1c1ccc2c(c1)non2
• InChI: InChI=1S/C19H16N6O/c1-12-3-2-4-15-18(12)22-17(21-15)7-9-25-10-8-20-19(25)13-5-6-14-16(11-13)24-26-23-14/h2-6,8,10-11H,7,9H2,1H3,(H,21,22)
• InChIKey: PSSVLSKIGPERGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-{1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]imidazol-2-yl}-2,1,3-benzoxadiazole
• Synonyms: 5-{1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.923361
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9184781
• LogD (pH = 7.4): 3.23258
• Log P: 3.2875767
• Molar Refractivity: 107.6786 cm^3
• Polarizability: 39.274544 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.02
• LOG S: -5.4
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 4