3-(2-methoxyethyl)-5-(3-methyl-5-propyl-1-benzofuran-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 722711
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1(c2nc(no2)CCOC)c(c2c(o1)ccc(c2)CCC)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)c1onc(n1)CCOC
• InChI: InChI=1S/C17H20N2O3/c1-4-5-12-6-7-14-13(10-12)11(2)16(21-14)17-18-15(19-22-17)8-9-20-3/h6-7,10H,4-5,8-9H2,1-3H3
• InChIKey: RPFOTYCCTKCMCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-5-(3-methyl-5-propyl-1-benzofuran-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(2-methoxyethyl)-5-(3-methyl-5-propyl-1-benzofuran-2-yl)-1,2,4-oxadiazole
• Synonyms: 3-(2-methoxyethyl)-5-(3-methyl-5-propyl-1-benzofuran-2-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3091755
• LogD (pH = 7.4): 4.3091755
• Log P: 4.3091755
• Molar Refractivity: 95.5559 cm^3
• Polarizability: 33.459053 Å^3
• Polar Surface Area: 61.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.04
• LOG S: -4.84
• Polar Surface Area: 61.29 Å^2
• Rotatable Bonds: 6