5-[5-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 564100
• Molecular Formular: C19H14N4O2
• Molecular Mass: 330.34006
• Monoisotopic Mass: 330.11167571
• SMILES: c1(c2c(c3c(o2)ccc(c3)C)C)nc(no1)c1cc2nc[nH]c2cc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H14N4O2/c1-10-3-6-16-13(7-10)11(2)17(24-16)19-22-18(23-25-19)12-4-5-14-15(8-12)21-9-20-14/h3-9H,1-2H3,(H,20,21)
• InChIKey: VKSJAHNSCBCXIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.503494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3929257
• LogD (pH = 7.4): 4.6426997
• Log P: 4.647447
• Molar Refractivity: 114.8983 cm^3
• Polarizability: 38.2888 Å^3
• Polar Surface Area: 80.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.32
• LOG S: -6.4
• Polar Surface Area: 80.74 Å^2
• Rotatable Bonds: 2