4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methoxy}-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 758025
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: n1c(onc1CCc1ccccc1)COc1c2c(C(=O)CC2)ccc1
• Canonical SMILES: O=C1CCc2c1cccc2OCc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H18N2O3/c23-17-11-10-16-15(17)7-4-8-18(16)24-13-20-21-19(22-25-20)12-9-14-5-2-1-3-6-14/h1-8H,9-13H2
• InChIKey: YMJCZVAWDIYRML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methoxy}-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methoxy}-2,3-dihydroinden-1-one
• Synonyms: 4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methoxy}-1-indanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.664186
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9576507
• LogD (pH = 7.4): 3.9576507
• Log P: 3.9576507
• Molar Refractivity: 94.6919 cm^3
• Polarizability: 35.514862 Å^3
• Polar Surface Area: 65.22 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: 3.72
• LOG S: -4.82
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 6