[2-(diethylamino)ethyl](ethyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase ID: 378280
• Molecular Formular: C16H32N4O
• Molecular Mass: 296.45148
• Monoisotopic Mass: 296.25761166
• SMILES: n1c(onc1CCC(C)C)CN(CCN(CC)CC)CC
• Canonical SMILES: CCN(Cc1onc(n1)CCC(C)C)CCN(CC)CC
• InChI: InChI=1S/C16H32N4O/c1-6-19(7-2)11-12-20(8-3)13-16-17-15(18-21-16)10-9-14(4)5/h14H,6-13H2,1-5H3
• InChIKey: OMYSMCFZIKDLPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(diethylamino)ethyl](ethyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC Traditional name: [2-(diethylamino)ethyl](ethyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• Synonyms: N,N,N'-triethyl-N'-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2796158
• LogD (pH = 7.4): 1.0036378
• Log P: 3.251602
• Molar Refractivity: 89.8106 cm^3
• Polarizability: 34.188717 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.62
• LOG S: -0.88
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6