methyl[(4-methyl-1H-imidazol-5-yl)methyl]{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase ID: 698002
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: n1c(onc1CC(C)C)CN(Cc1c(nc[nH]1)C)C
• Canonical SMILES: CN(Cc1[nH]cnc1C)Cc1onc(n1)CC(C)C
• InChI: InChI=1S/C13H21N5O/c1-9(2)5-12-16-13(19-17-12)7-18(4)6-11-10(3)14-8-15-11/h8-9H,5-7H2,1-4H3,(H,14,15)
• InChIKey: ICPVYBZDIHISOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(4-methyl-1H-imidazol-5-yl)methyl]{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC Traditional name: methyl[(5-methyl-3H-imidazol-4-yl)methyl]{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• Synonyms: 1-(3-isobutyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3741051
• LogD (pH = 7.4): 1.3445632
• Log P: 1.39755
• Molar Refractivity: 74.9811 cm^3
• Polarizability: 27.958738 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -0.86
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6