3-{4-[5-(1-benzofuran-2-yl)-1,2,4-triazin-3-yl]piperazin-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 352383
• Molecular Formular: C19H21N5O3S
• Molecular Mass: 399.46674
• Monoisotopic Mass: 399.13651056
• SMILES: S1(=O)(=O)CC(N2CCN(c3nc(c4oc5c(c4)cccc5)cnn3)CC2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)N1CCN(CC1)c1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C19H21N5O3S/c25-28(26)10-5-15(13-28)23-6-8-24(9-7-23)19-21-16(12-20-22-19)18-11-14-3-1-2-4-17(14)27-18/h1-4,11-12,15H,5-10,13H2
• InChIKey: AUIJUPIKDDEYIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[5-(1-benzofuran-2-yl)-1,2,4-triazin-3-yl]piperazin-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{4-[5-(1-benzofuran-2-yl)-1,2,4-triazin-3-yl]piperazin-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: 5-(1-benzofuran-2-yl)-3-[4-(1,1-dioxidotetrahydro-3-thienyl)-1-piperazinyl]-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.2618513
• LogD (pH = 7.4): 0.58990306
• Log P: 0.5961988
• Molar Refractivity: 107.0441 cm^3
• Polarizability: 43.116142 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.3
• LOG S: -2.23
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 3