N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-1,3-benzodiazole-2-carboxamide

• ChemBase ID: 491728
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)NCCc1nc(on1)C1CCC1
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H17N5O2/c22-15(14-18-11-6-1-2-7-12(11)19-14)17-9-8-13-20-16(23-21-13)10-4-3-5-10/h1-2,6-7,10H,3-5,8-9H2,(H,17,22)(H,18,19)
• InChIKey: DDFPMHWJTSUEGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-1,3-benzodiazole-2-carboxamide
• IUPAC Traditional name: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-1,3-benzodiazole-2-carboxamide
• Synonyms: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.828752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.257849
• LogD (pH = 7.4): 2.2445965
• Log P: 2.258212
• Molar Refractivity: 84.3005 cm^3
• Polarizability: 32.446064 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: 1.8
• LOG S: -3.01
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5