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

• ChemBase ID: 652495
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(nc(on1)Cn1c(ncc1)CCC)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: CCCc1nccn1Cc1onc(n1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C18H22N4O4/c1-5-6-14-19-9-10-22(14)11-15-20-18(21-26-15)12-7-8-13(23-2)17(25-4)16(12)24-3/h7-10H,5-6,11H2,1-4H3
• InChIKey: ZSRZIZAWFUWEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.89
• LOG S: -4.28
• Polar Surface Area: 84.43 Å^2
• Rotatable Bonds: 8
• H Acceptors: 7

JChem

• LogD (pH = 5.5): 1.7503244
• LogD (pH = 7.4): 2.636697
• Log P: 2.8098233
• Molar Refractivity: 106.9345 cm^3
• Polarizability: 36.92424 Å^3
• Polar Surface Area: 84.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0