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

• ChemBase ID: 774044
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: c1(nc(on1)Cn1c(ncc1)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)Cn1ccnc1C
• InChI: InChI=1S/C16H18N4O4/c1-10-17-7-8-20(10)9-13-18-16(19-24-13)11-5-6-12(21-2)15(23-4)14(11)22-3/h5-8H,9H2,1-4H3
• InChIKey: QCFTWYULZOARDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6497247
• LogD (pH = 7.4): 1.5147392
• Log P: 1.7406142
• Molar Refractivity: 97.7066 cm^3
• Polarizability: 33.258144 Å^3
• Polar Surface Area: 84.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.83
• LOG S: -3.17
• Polar Surface Area: 84.43 Å^2
• Rotatable Bonds: 6