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

• ChemBase ID: 826030
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: c1(n(Cc2n(cnc2)CCOC)ccn1)c1cc2c(non2)cc1
• Canonical SMILES: COCCn1cncc1Cn1ccnc1c1ccc2c(c1)non2
• InChI: InChI=1S/C16H16N6O2/c1-23-7-6-22-11-17-9-13(22)10-21-5-4-18-16(21)12-2-3-14-15(8-12)20-24-19-14/h2-5,8-9,11H,6-7,10H2,1H3
• InChIKey: YYJVHMDAYRCQLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.102228604
• LogD (pH = 7.4): 1.059617
• Log P: 1.1559496
• Molar Refractivity: 98.473 cm^3
• Polarizability: 34.359833 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: 0.12
• LOG S: -2.98
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 6