N-(butan-2-yl)-2-[3-(furan-2-yl)-1-(2-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide

• ChemBase ID: 625391
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: n1(c(=O)n(nc1c1occc1)c1c(OC)cccc1)CC(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)Cn1c(nn(c1=O)c1ccccc1OC)c1ccco1)C
• InChI: InChI=1S/C19H22N4O4/c1-4-13(2)20-17(24)12-22-18(16-10-7-11-27-16)21-23(19(22)25)14-8-5-6-9-15(14)26-3/h5-11,13H,4,12H2,1-3H3,(H,20,24)
• InChIKey: HWDQYTOCEBAPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-2-[3-(furan-2-yl)-1-(2-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide
• IUPAC Traditional name: 2-[3-(furan-2-yl)-1-(2-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(sec-butyl)acetamide
• Synonyms: N-(sec-butyl)-2-[3-(2-furyl)-1-(2-methoxyphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.545038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.492824
• LogD (pH = 7.4): 2.492824
• Log P: 2.492824
• Molar Refractivity: 98.7561 cm^3
• Polarizability: 37.61133 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.13
• LOG S: -3.1
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 7