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

• ChemBase ID: 717631
• Molecular Formular: C17H14N4O2
• Molecular Mass: 306.31866
• Monoisotopic Mass: 306.11167571
• SMILES: c1(n(ccn1)Cc1ccc(cc1)OC)c1cc2c(non2)cc1
• Canonical SMILES: COc1ccc(cc1)Cn1ccnc1c1ccc2c(c1)non2
• InChI: InChI=1S/C17H14N4O2/c1-22-14-5-2-12(3-6-14)11-21-9-8-18-17(21)13-4-7-15-16(10-13)20-23-19-15/h2-10H,11H2,1H3
• InChIKey: CWCVHLPAVSIPDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4760957
• LogD (pH = 7.4): 3.0027173
• Log P: 3.0200467
• Molar Refractivity: 96.1637 cm^3
• Polarizability: 33.92772 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.66
• LOG S: -3.71
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 4