N-{[1-(2-methyl-1,3-benzothiazol-6-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase ID: 340334
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: n1(nc(nc1CNC(=O)C)C1COCC1)c1cc2sc(nc2cc1)C
• Canonical SMILES: CC(=O)NCc1nc(nn1c1ccc2c(c1)sc(n2)C)C1COCC1
• InChI: InChI=1S/C17H19N5O2S/c1-10(23)18-8-16-20-17(12-5-6-24-9-12)21-22(16)13-3-4-14-15(7-13)25-11(2)19-14/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,18,23)
• InChIKey: FOCIJAOOYLZIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methyl-1,3-benzothiazol-6-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC Traditional name: N-{[2-(2-methyl-1,3-benzothiazol-6-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl}acetamide
• Synonyms: N-{[1-(2-methyl-1,3-benzothiazol-6-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.287337
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3397895
• LogD (pH = 7.4): 1.343584
• Log P: 1.343633
• Molar Refractivity: 94.9695 cm^3
• Polarizability: 37.559902 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.67
• LOG S: -2.38
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 4