3-{4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 836771
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S1(=O)(=O)CC(N2CCN(Cc3nc(no3)Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)N1CCN(CC1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O3S/c23-26(24)11-6-16(14-26)22-9-7-21(8-10-22)13-18-19-17(20-25-18)12-15-4-2-1-3-5-15/h1-5,16H,6-14H2
• InChIKey: RJOWWXHGDLMCLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1,1-dioxidotetrahydro-3-thienyl)piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -0.06
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 0
• Log P: 0.04

JChem

• Molar Refractivity: 100.4912 cm^3
• Polarizability: 39.159073 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.44744208
• LogD (pH = 7.4): 0.8741253
• Log P: 0.8834819