5-(3,5-dimethyl-1-benzofuran-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 707017
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: c1(c2c(c3c(o2)ccc(c3)C)C)nc(no1)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)c1onc(n1)C(C)C
• InChI: InChI=1S/C15H16N2O2/c1-8(2)14-16-15(19-17-14)13-10(4)11-7-9(3)5-6-12(11)18-13/h5-8H,1-4H3
• InChIKey: JIRVZIRGJAVDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-dimethyl-1-benzofuran-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(3,5-dimethyl-1-benzofuran-2-yl)-3-isopropyl-1,2,4-oxadiazole
• Synonyms: 5-(3,5-dimethyl-1-benzofuran-2-yl)-3-isopropyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.693118
• LogD (pH = 7.4): 4.693118
• Log P: 4.693118
• Molar Refractivity: 84.4025 cm^3
• Polarizability: 29.091421 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: 3.84
• LOG S: -4.35
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 2