1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1H-1,3-benzodiazole

• ChemBase ID: 505417
• Molecular Formular: C16H12N4O
• Molecular Mass: 276.29268
• Monoisotopic Mass: 276.10111102
• SMILES: n1(cnc2c1cccc2)c1cc(c2nnc(o2)C)ccc1
• Canonical SMILES: Cc1nnc(o1)c1cccc(c1)n1cnc2c1cccc2
• InChI: InChI=1S/C16H12N4O/c1-11-18-19-16(21-11)12-5-4-6-13(9-12)20-10-17-14-7-2-3-8-15(14)20/h2-10H,1H3
• InChIKey: MGBLDSMHTFGTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-benzodiazole
• Synonyms: 1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0950606
• LogD (pH = 7.4): 2.2675214
• Log P: 2.2704132
• Molar Refractivity: 100.43 cm^3
• Polarizability: 32.107414 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.16
• LOG S: -3.06
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 2