3-cyano-N-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

• ChemBase ID: 452039
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: n1c(onc1C(C)C)C(NC(=O)c1cc(C#N)ccc1)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NC(c1onc(n1)C(C)C)C
• InChI: InChI=1S/C15H16N4O2/c1-9(2)13-18-15(21-19-13)10(3)17-14(20)12-6-4-5-11(7-12)8-16/h4-7,9-10H,1-3H3,(H,17,20)
• InChIKey: BHTCPJBMVASCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• IUPAC Traditional name: 3-cyano-N-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
• Synonyms: 3-cyano-N-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.076506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.774863
• LogD (pH = 7.4): 2.774863
• Log P: 2.7748632
• Molar Refractivity: 78.6301 cm^3
• Polarizability: 28.85441 Å^3
• Polar Surface Area: 91.81 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: 1.4
• LOG S: -2.73
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 4