1-(1,4-dioxan-2-ylmethyl)-2-(propan-2-yl)-1H-imidazole

• ChemBase ID: 645633
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: n1(c(ncc1)C(C)C)CC1OCCOC1
• Canonical SMILES: CC(c1nccn1CC1OCCOC1)C
• InChI: InChI=1S/C11H18N2O2/c1-9(2)11-12-3-4-13(11)7-10-8-14-5-6-15-10/h3-4,9-10H,5-8H2,1-2H3
• InChIKey: QTTOPLXJMNXUER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-dioxan-2-ylmethyl)-2-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-(1,4-dioxan-2-ylmethyl)-2-isopropylimidazole
• Synonyms: 1-(1,4-dioxan-2-ylmethyl)-2-isopropyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• Log P: 1.2393298
• Molar Refractivity: 57.3398 cm^3
• Polarizability: 22.383867 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.27182686
• LogD (pH = 7.4): 1.0866538

供应商提供(Chembridge)

• Log P: 0.46
• LOG S: -1.13
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0