2-[1-cyclohexyl-5-(6-methoxy-3-methyl-1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 370250
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(c2oc3c(c2C)ccc(c3)OC)n(nc(n1)CC(=O)N)C1CCCCC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)c1nc(nn1C1CCCCC1)CC(=O)N
• InChI: InChI=1S/C20H24N4O3/c1-12-15-9-8-14(26-2)10-16(15)27-19(12)20-22-18(11-17(21)25)23-24(20)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H2,21,25)
• InChIKey: JYGRTCMOOQMLSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-cyclohexyl-5-(6-methoxy-3-methyl-1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-cyclohexyl-5-(6-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-cyclohexyl-5-(6-methoxy-3-methyl-1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.844098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4281611
• LogD (pH = 7.4): 3.4281623
• Log P: 3.4281623
• Molar Refractivity: 123.265 cm^3
• Polarizability: 40.32287 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -4.42
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5