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

• ChemBase ID: 321584
• Molecular Formular: C18H16N4O4
• Molecular Mass: 352.34404
• Monoisotopic Mass: 352.11715501
• SMILES: c1(c2n(c3cc(c(c(c3)OC)OC)OC)ccn2)c2c(non2)ccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)n1ccnc1c1cccc2c1non2
• InChI: InChI=1S/C18H16N4O4/c1-23-14-9-11(10-15(24-2)17(14)25-3)22-8-7-19-18(22)12-5-4-6-13-16(12)21-26-20-13/h4-10H,1-3H3
• InChIKey: XLPGXQFXOKNOIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.403019
• LogD (pH = 7.4): 2.6340063
• Log P: 2.6381896
• Molar Refractivity: 114.5744 cm^3
• Polarizability: 37.887955 Å^3
• Polar Surface Area: 84.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.33
• LOG S: -4.61
• Polar Surface Area: 84.43 Å^2
• Rotatable Bonds: 5