4-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)-2,1,3-benzoxadiazole

• ChemBase ID: 444975
• Molecular Formular: C15H12N4O
• Molecular Mass: 264.28198
• Monoisotopic Mass: 264.10111102
• SMILES: c1(c2c3c(non3)ccc2)[nH]c2c(n1)ccc(c2C)C
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)c1cccc2c1non2
• InChI: InChI=1S/C15H12N4O/c1-8-6-7-11-13(9(8)2)17-15(16-11)10-4-3-5-12-14(10)19-20-18-12/h3-7H,1-2H3,(H,16,17)
• InChIKey: NQULORULCOHTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)-2,1,3-benzoxadiazole
• Synonyms: 4-(6,7-dimethyl-1H-benzimidazol-2-yl)-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.540676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3653564
• LogD (pH = 7.4): 3.6556053
• Log P: 3.6611397
• Molar Refractivity: 86.2293 cm^3
• Polarizability: 31.14332 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.23
• LOG S: -5.85
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 1