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

• ChemBase ID: 489020
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: c1(nc(c2oc3c(c2)cccc3)cnn1)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)c1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C23H23N5O2/c1-2-7-19(8-3-1)29-15-14-27-10-12-28(13-11-27)23-25-20(17-24-26-23)22-16-18-6-4-5-9-21(18)30-22/h1-9,16-17H,10-15H2
• InChIKey: JZEDDYCQBAXLOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6549712
• LogD (pH = 7.4): 3.203186
• Log P: 3.4601648
• Molar Refractivity: 117.0453 cm^3
• Polarizability: 46.294254 Å^3
• Polar Surface Area: 67.52 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: 3.92
• LOG S: -4.09
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 6