2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

• ChemBase ID: 620919
• Molecular Formular: C15H16ClN5O2
• Molecular Mass: 333.77284
• Monoisotopic Mass: 333.09925246
• SMILES: n1c(onc1CC)C(NC(=O)Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C15H16ClN5O2/c1-3-12-20-15(23-21-12)8(2)17-14(22)7-13-18-10-5-4-9(16)6-11(10)19-13/h4-6,8H,3,7H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: OTVXTFQDAJEJQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
• Synonyms: 2-(5-chloro-1H-benzimidazol-2-yl)-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.480177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.636972
• LogD (pH = 7.4): 2.744251
• Log P: 2.7461371
• Molar Refractivity: 85.5779 cm^3
• Polarizability: 33.431454 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -3.06
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5