3-ethyl-5-(3,6,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 693931
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: c1(c2nc(no2)CC)oc2c(c1C)ccc(c2C)C
• Canonical SMILES: CCc1noc(n1)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C15H16N2O2/c1-5-12-16-15(19-17-12)14-10(4)11-7-6-8(2)9(3)13(11)18-14/h6-7H,5H2,1-4H3
• InChIKey: JWFWPLCVNSKNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-(3,6,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-ethyl-5-(3,6,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole
• Synonyms: 3-ethyl-5-(3,6,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6562634
• LogD (pH = 7.4): 4.6562634
• Log P: 4.6562634
• Molar Refractivity: 84.8692 cm^3
• Polarizability: 29.01155 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.95
• LOG S: -4.44
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 2