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

• ChemBase ID: 374540
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: n1c(onc1c1cc2nc[nH]c2cc1)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C16H19N5O/c1-21-8-4-2-3-5-14(21)16-19-15(20-22-16)11-6-7-12-13(9-11)18-10-17-12/h6-7,9-10,14H,2-5,8H2,1H3,(H,17,18)
• InChIKey: OIFZBMNTKDHTBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.50601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26428056
• LogD (pH = 7.4): 2.2596083
• Log P: 2.9342275
• Molar Refractivity: 95.3537 cm^3
• Polarizability: 33.728596 Å^3
• Polar Surface Area: 70.84 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: 2.69
• LOG S: -2.65
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 2