2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino}methyl)benzonitrile

• ChemBase ID: 788246
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: n1c(noc1C1CCC1)CN(Cc1c(C#N)cccc1)CC
• Canonical SMILES: CCN(Cc1ccccc1C#N)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H20N4O/c1-2-21(11-15-7-4-3-6-14(15)10-18)12-16-19-17(22-20-16)13-8-5-9-13/h3-4,6-7,13H,2,5,8-9,11-12H2,1H3
• InChIKey: LGCPCFSYRJJDQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino}methyl)benzonitrile
• IUPAC Traditional name: 2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino}methyl)benzonitrile
• Synonyms: 2-{[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4046128
• LogD (pH = 7.4): 3.4678094
• Log P: 3.4686778
• Molar Refractivity: 86.2512 cm^3
• Polarizability: 32.305702 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.74
• LOG S: -2.96
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 6