3,6,7-trimethyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 426193
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NCCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H18N4O3/c1-8-4-5-11-10(3)14(23-13(11)9(8)2)15(21)17-7-6-12-18-16(22)20-19-12/h4-5H,6-7H2,1-3H3,(H,17,21)(H2,18,19,20,22)
• InChIKey: PKHLADUELPQBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,7-trimethyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,6,7-trimethyl-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide
• Synonyms: 3,6,7-trimethyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.554795
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0450804
• LogD (pH = 7.4): 2.0183237
• Log P: 2.0454342
• Molar Refractivity: 85.1812 cm^3
• Polarizability: 32.56717 Å^3
• Polar Surface Area: 95.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.64
• LOG S: -2.89
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4