2-(2,2-dimethyloxan-4-yl)-1-(3-ethoxypropyl)-1H-imidazole

• ChemBase ID: 389846
• Molecular Formular: C15H26N2O2
• Molecular Mass: 266.37914
• Monoisotopic Mass: 266.19942808
• SMILES: c1(n(ccn1)CCCOCC)C1CC(OCC1)(C)C
• Canonical SMILES: CCOCCCn1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C15H26N2O2/c1-4-18-10-5-8-17-9-7-16-14(17)13-6-11-19-15(2,3)12-13/h7,9,13H,4-6,8,10-12H2,1-3H3
• InChIKey: YBOTXZHYWMRMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethyloxan-4-yl)-1-(3-ethoxypropyl)-1H-imidazole
• IUPAC Traditional name: 2-(2,2-dimethyloxan-4-yl)-1-(3-ethoxypropyl)imidazole
• Synonyms: 2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-(3-ethoxypropyl)-1H-imidazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 1.41
• LOG S: -2.35

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.739353
• LogD (pH = 7.4): 1.5574614
• Log P: 1.6894662
• Molar Refractivity: 76.8154 cm^3
• Polarizability: 29.73694 Å^3
• Polar Surface Area: 36.28 Å^2