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

• ChemBase ID: 722746
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: Cc1[nH]nc(n1)C(NC(=O)c1oc2c(c1C)ccc(c2C)C)C
• InChI: InChI=1S/C17H20N4O2/c1-8-6-7-13-10(3)15(23-14(13)9(8)2)17(22)18-11(4)16-19-12(5)20-21-16/h6-7,11H,1-5H3,(H,18,22)(H,19,20,21)
• InChIKey: IPEQEMQHKRYLAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.027059
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2294514
• LogD (pH = 7.4): 3.220019
• Log P: 3.2298656
• Molar Refractivity: 89.7947 cm^3
• Polarizability: 33.800747 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -3.95
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 3