1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-4-(oxolan-3-yl)-1H-1,2,3-triazole

• ChemBase ID: 741328
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(ncc(s1)Cn1nnc(c1)C1COCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)Cn1nnc(c1)C1COCC1
• InChI: InChI=1S/C17H18N4O2S/c1-22-16-5-3-2-4-14(16)17-18-8-13(24-17)9-21-10-15(19-20-21)12-6-7-23-11-12/h2-5,8,10,12H,6-7,9,11H2,1H3
• InChIKey: KFHJWHZZNQJPIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-4-(oxolan-3-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-4-(oxolan-3-yl)-1,2,3-triazole
• Synonyms: 1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6664183
• LogD (pH = 7.4): 2.666745
• Log P: 2.666749
• Molar Refractivity: 113.0755 cm^3
• Polarizability: 35.456142 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.85
• LOG S: -3.28
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 5