4-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 781261
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c12c(CN3CCN(CC3)CCOc3ccccc3)cccc1non2
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C19H22N4O2/c1-2-6-17(7-3-1)24-14-13-22-9-11-23(12-10-22)15-16-5-4-8-18-19(16)21-25-20-18/h1-8H,9-15H2
• InChIKey: ONCFFSMAUHLWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-{[4-(2-phenoxyethyl)-1-piperazinyl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2659662
• LogD (pH = 7.4): 2.0329616
• Log P: 2.7558343
• Molar Refractivity: 97.2798 cm^3
• Polarizability: 38.46437 Å^3
• Polar Surface Area: 54.63 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: 2.21
• LOG S: -2.55
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 6