5-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase ID: 792295
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: c12c(nsn1)ccc(c2)CN1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H22N4OS/c1-2-4-17(5-3-1)24-13-12-22-8-10-23(11-9-22)15-16-6-7-18-19(14-16)21-25-20-18/h1-7,14H,8-13,15H2
• InChIKey: FRUOEAHJGTWHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-2,1,3-benzothiadiazole
• Synonyms: 5-{[4-(2-phenoxyethyl)-1-piperazinyl]methyl}-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3293293
• LogD (pH = 7.4): 3.045766
• Log P: 3.5494409
• Molar Refractivity: 101.6854 cm^3
• Polarizability: 40.286648 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.5
• LOG S: -2.91
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6