4-[1-(1-methoxybutan-2-yl)-4-phenyl-1H-imidazol-5-yl]-2,1,3-benzoxadiazole

• ChemBase ID: 437458
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1(c2c3c(non3)ccc2)n(cnc1c1ccccc1)C(COC)CC
• Canonical SMILES: COCC(n1cnc(c1c1cccc2c1non2)c1ccccc1)CC
• InChI: InChI=1S/C20H20N4O2/c1-3-15(12-25-2)24-13-21-18(14-8-5-4-6-9-14)20(24)16-10-7-11-17-19(16)23-26-22-17/h4-11,13,15H,3,12H2,1-2H3
• InChIKey: TWNJMYPWNMQFMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1-methoxybutan-2-yl)-4-phenyl-1H-imidazol-5-yl]-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-[3-(1-methoxybutan-2-yl)-5-phenylimidazol-4-yl]-2,1,3-benzoxadiazole
• Synonyms: 4-{1-[1-(methoxymethyl)propyl]-4-phenyl-1H-imidazol-5-yl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7916787
• LogD (pH = 7.4): 3.9189436
• Log P: 3.9208987
• Molar Refractivity: 99.7505 cm^3
• Polarizability: 41.58029 Å^3
• Polar Surface Area: 65.97 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: 3.82
• LOG S: -5.01
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 6