N-(4H-1,2,4-triazol-4-yl)-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

• ChemBase ID: 781276
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: c12c(c(co1)CC(=O)Nn1cnnc1)c(cc(c2C)C)C
• Canonical SMILES: O=C(Nn1cnnc1)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C15H16N4O2/c1-9-4-10(2)14-12(6-21-15(14)11(9)3)5-13(20)18-19-7-16-17-8-19/h4,6-8H,5H2,1-3H3,(H,18,20)
• InChIKey: LQTUYPVECBFGQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4H-1,2,4-triazol-4-yl)-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• IUPAC Traditional name: N-(1,2,4-triazol-4-yl)-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• Synonyms: N-4H-1,2,4-triazol-4-yl-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.776823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1694402
• LogD (pH = 7.4): 1.1694767
• Log P: 1.1694789
• Molar Refractivity: 82.1922 cm^3
• Polarizability: 30.406153 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.14
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3