{2-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]ethyl}dimethylamine

• ChemBase ID: 686898
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: c1(c2n(ccn2)CCN(C)C)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1CCN(C)C
• InChI: InChI=1S/C12H18N4O/c1-4-10-9-11(17-14-10)12-13-5-6-16(12)8-7-15(2)3/h5-6,9H,4,7-8H2,1-3H3
• InChIKey: LMKWOCWLLNVYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]ethyl}dimethylamine
• IUPAC Traditional name: {2-[2-(3-ethyl-1,2-oxazol-5-yl)imidazol-1-yl]ethyl}dimethylamine
• Synonyms: 2-[2-(3-ethylisoxazol-5-yl)-1H-imidazol-1-yl]-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0580308
• LogD (pH = 7.4): -0.5023053
• Log P: 1.2383192
• Molar Refractivity: 77.5681 cm^3
• Polarizability: 25.8237 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.31
• LOG S: -0.17
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5