5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 512505
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: n1c(onc1C1COCC1)C(Oc1cc2c(cc1)CCC2)(C)C
• Canonical SMILES: CC(c1onc(n1)C1COCC1)(Oc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C18H22N2O3/c1-18(2,17-19-16(20-23-17)14-8-9-21-11-14)22-15-7-6-12-4-3-5-13(12)10-15/h6-7,10,14H,3-5,8-9,11H2,1-2H3
• InChIKey: GIBRHKQRJJBKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-[1-(2,3-dihydro-1H-inden-5-yloxy)-1-methylethyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.774588
• LogD (pH = 7.4): 3.774588
• Log P: 3.774588
• Molar Refractivity: 87.7854 cm^3
• Polarizability: 33.133995 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.98
• LOG S: -4.04
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 4