5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 524907
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: n1c(noc1CCc1cc(c(cc1)OC)OC)C1COCC1
• Canonical SMILES: COc1ccc(cc1OC)CCc1onc(n1)C1CCOC1
• InChI: InChI=1S/C16H20N2O4/c1-19-13-5-3-11(9-14(13)20-2)4-6-15-17-16(18-22-15)12-7-8-21-10-12/h3,5,9,12H,4,6-8,10H2,1-2H3
• InChIKey: FDBPRSAPQXZBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3777802
• LogD (pH = 7.4): 2.3777804
• Log P: 2.3777804
• Molar Refractivity: 81.9842 cm^3
• Polarizability: 30.892595 Å^3
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.47
• LOG S: -2.67
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 6