1-(oxan-3-ylmethyl)-2-(5-propylfuran-2-yl)-1H-imidazole

• ChemBase ID: 378079
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: c1(n(ccn1)CC1COCCC1)c1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)c1nccn1CC1CCCOC1
• InChI: InChI=1S/C16H22N2O2/c1-2-4-14-6-7-15(20-14)16-17-8-9-18(16)11-13-5-3-10-19-12-13/h6-9,13H,2-5,10-12H2,1H3
• InChIKey: WQPDGDHQEBINMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-3-ylmethyl)-2-(5-propylfuran-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-(oxan-3-ylmethyl)-2-(5-propylfuran-2-yl)imidazole
• Synonyms: 2-(5-propyl-2-furyl)-1-(tetrahydro-2H-pyran-3-ylmethyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.696138
• LogD (pH = 7.4): 2.7920616
• Log P: 2.7934647
• Molar Refractivity: 88.8714 cm^3
• Polarizability: 30.66191 Å^3
• Polar Surface Area: 40.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.21
• LOG S: -3.09
• Polar Surface Area: 40.19 Å^2
• Rotatable Bonds: 5