2-{4-[4-ethoxy-3-(hydroxymethyl)phenyl]-1H-1,2,3-triazol-1-yl}-N-methylpropanamide

• ChemBase ID: 775001
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: n1(nnc(c1)c1cc(c(cc1)OCC)CO)C(C(=O)NC)C
• Canonical SMILES: CCOc1ccc(cc1CO)c1nnn(c1)C(C(=O)NC)C
• InChI: InChI=1S/C15H20N4O3/c1-4-22-14-6-5-11(7-12(14)9-20)13-8-19(18-17-13)10(2)15(21)16-3/h5-8,10,20H,4,9H2,1-3H3,(H,16,21)
• InChIKey: BZDZHGMUZAYZQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-ethoxy-3-(hydroxymethyl)phenyl]-1H-1,2,3-triazol-1-yl}-N-methylpropanamide
• IUPAC Traditional name: 2-{4-[4-ethoxy-3-(hydroxymethyl)phenyl]-1,2,3-triazol-1-yl}-N-methylpropanamide
• Synonyms: 2-{4-[4-ethoxy-3-(hydroxymethyl)phenyl]-1H-1,2,3-triazol-1-yl}-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9485728
• LogD (pH = 7.4): 0.9485736
• Log P: 0.94857365
• Molar Refractivity: 93.4077 cm^3
• Polarizability: 32.601788 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.25
• LOG S: -2.52
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 6