5-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}-2-methoxypyridine

• ChemBase ID: 711295
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(n(c2cnc(cc2)OC)ccn1)C(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: COc1ccc(cn1)n1ccnc1C(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H19N3O3/c1-13(9-14-3-5-16-17(10-14)25-12-24-16)19-20-7-8-22(19)15-4-6-18(23-2)21-11-15/h3-8,10-11,13H,9,12H2,1-2H3
• InChIKey: LEKLGXJRNJXEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}-2-methoxypyridine
• IUPAC Traditional name: 5-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]imidazol-1-yl}-2-methoxypyridine
• Synonyms: 5-{2-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1H-imidazol-1-yl}-2-methoxypyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.650525
• LogD (pH = 7.4): 3.4457638
• Log P: 3.5237172
• Molar Refractivity: 102.7312 cm^3
• Polarizability: 36.46334 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.74
• LOG S: -4.85
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 5