2-{3-[1-(oxan-4-ylmethyl)-1H-1,2,3-triazol-4-yl]phenoxy}acetamide

• ChemBase ID: 738754
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: n1nc(cn1CC1CCOCC1)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)c1nnn(c1)CC1CCOCC1
• InChI: InChI=1S/C16H20N4O3/c17-16(21)11-23-14-3-1-2-13(8-14)15-10-20(19-18-15)9-12-4-6-22-7-5-12/h1-3,8,10,12H,4-7,9,11H2,(H2,17,21)
• InChIKey: BWTOIROAAMGMRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.246321
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9884611
• LogD (pH = 7.4): 0.988462
• Log P: 0.988462
• Molar Refractivity: 95.7461 cm^3
• Polarizability: 33.71796 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.2
• LOG S: -2.99
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6