1-{2-[3-(2H-1,3-benzodioxol-5-yl)phenoxy]ethyl}-1H-imidazole

• ChemBase ID: 319703
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: n1cn(cc1)CCOc1cc(c2cc3c(OCO3)cc2)ccc1
• Canonical SMILES: c1cc(OCCn2cncc2)cc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H16N2O3/c1-2-14(15-4-5-17-18(11-15)23-13-22-17)10-16(3-1)21-9-8-20-7-6-19-12-20/h1-7,10-12H,8-9,13H2
• InChIKey: SZMLAKJGXVOLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(2H-1,3-benzodioxol-5-yl)phenoxy]ethyl}-1H-imidazole
• IUPAC Traditional name: 1-{2-[3-(2H-1,3-benzodioxol-5-yl)phenoxy]ethyl}imidazole
• Synonyms: 1-{2-[3-(1,3-benzodioxol-5-yl)phenoxy]ethyl}-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4621785
• LogD (pH = 7.4): 2.9266226
• Log P: 2.9929602
• Molar Refractivity: 85.3648 cm^3
• Polarizability: 34.424446 Å^3
• Polar Surface Area: 45.51 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: 3.18
• LOG S: -4.16
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 5