2-{2-[1-ethyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,3-benzothiazole

• ChemBase ID: 860954
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: n1c(nn(c1CCc1nc2c(s1)cccc2)CC)C1CCOCC1
• Canonical SMILES: CCn1nc(nc1CCc1nc2c(s1)cccc2)C1CCOCC1
• InChI: InChI=1S/C18H22N4OS/c1-2-22-16(20-18(21-22)13-9-11-23-12-10-13)7-8-17-19-14-5-3-4-6-15(14)24-17/h3-6,13H,2,7-12H2,1H3
• InChIKey: MBCQSOJOJRQOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-ethyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{2-[2-ethyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]ethyl}-1,3-benzothiazole
• Synonyms: 2-{2-[1-ethyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3023558
• LogD (pH = 7.4): 3.3035524
• Log P: 3.3035676
• Molar Refractivity: 106.5189 cm^3
• Polarizability: 37.353683 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.83
• LOG S: -4.11
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5