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

• ChemBase ID: 462712
• Molecular Formular: C19H13N5OS
• Molecular Mass: 359.40442
• Monoisotopic Mass: 359.08408106
• SMILES: n1c(c2nc(sc2)Cc2ccccc2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: c1ccc(cc1)Cc1scc(n1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H13N5OS/c1-2-4-12(5-3-1)8-17-22-16(10-26-17)19-23-18(24-25-19)13-6-7-14-15(9-13)21-11-20-14/h1-7,9-11H,8H2,(H,20,21)
• InChIKey: PGJVXLKBTQVTKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.504317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.227794
• LogD (pH = 7.4): 4.4776006
• Log P: 4.482349
• Molar Refractivity: 120.0963 cm^3
• Polarizability: 39.47776 Å^3
• Polar Surface Area: 80.49 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: 3.91
• LOG S: -5.15
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 4