5-(1-benzofuran-2-yl)-3-[4-(2-chlorophenyl)piperazin-1-yl]-1,2,4-triazine

• ChemBase ID: 473594
• Molecular Formular: C21H18ClN5O
• Molecular Mass: 391.85352
• Monoisotopic Mass: 391.1199879
• SMILES: c1(nc(c2oc3c(c2)cccc3)cnn1)N1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: Clc1ccccc1N1CCN(CC1)c1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H18ClN5O/c22-16-6-2-3-7-18(16)26-9-11-27(12-10-26)21-24-17(14-23-25-21)20-13-15-5-1-4-8-19(15)28-20/h1-8,13-14H,9-12H2
• InChIKey: MBUAWCHHJAGLFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-yl)-3-[4-(2-chlorophenyl)piperazin-1-yl]-1,2,4-triazine
• IUPAC Traditional name: 5-(1-benzofuran-2-yl)-3-[4-(2-chlorophenyl)piperazin-1-yl]-1,2,4-triazine
• Synonyms: 5-(1-benzofuran-2-yl)-3-[4-(2-chlorophenyl)-1-piperazinyl]-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3112745
• LogD (pH = 7.4): 4.31128
• Log P: 4.3112803
• Molar Refractivity: 111.7964 cm^3
• Polarizability: 43.387226 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.91
• LOG S: -6.25
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3