4-(1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-phenyl-1H-imidazol-5-yl)-2,1,3-benzoxadiazole

• ChemBase ID: 837376
• Molecular Formular: C22H20N6O2
• Molecular Mass: 400.4332
• Monoisotopic Mass: 400.16477391
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2n(cnc2)CCOC)c2c(non2)ccc1
• Canonical SMILES: COCCn1cncc1Cn1cnc(c1c1cccc2c1non2)c1ccccc1
• InChI: InChI=1S/C22H20N6O2/c1-29-11-10-27-14-23-12-17(27)13-28-15-24-20(16-6-3-2-4-7-16)22(28)18-8-5-9-19-21(18)26-30-25-19/h2-9,12,14-15H,10-11,13H2,1H3
• InChIKey: MIQCUNPZARRRHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0727153
• LogD (pH = 7.4): 2.6499162
• Log P: 2.7314816
• Molar Refractivity: 113.1493 cm^3
• Polarizability: 46.02569 Å^3
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.6
• LOG S: -4.34
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 7