5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazole

• ChemBase ID: 391891
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: c1(c(nc[nH]1)c1ccccc1)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C17H14N2O3/c1-20-13-7-12(8-14-17(13)22-10-21-14)16-15(18-9-19-16)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,19)
• InChIKey: WCAHFNIKFWSWJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-phenyl-3H-imidazole
• Synonyms: 5-(7-methoxy-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.696316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6220124
• LogD (pH = 7.4): 2.91471
• Log P: 2.9206402
• Molar Refractivity: 81.0208 cm^3
• Polarizability: 34.047405 Å^3
• Polar Surface Area: 56.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.65
• LOG S: -5.32
• Polar Surface Area: 56.37 Å^2
• Rotatable Bonds: 3