4-(furan-2-yl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase ID: 856106
• Molecular Formular: C15H14N4O3
• Molecular Mass: 298.29666
• Monoisotopic Mass: 298.10659033
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1ccc(c2occc2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccco1)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H14N4O3/c1-9(13-17-15(21)19-18-13)16-14(20)11-6-4-10(5-7-11)12-3-2-8-22-12/h2-9H,1H3,(H,16,20)(H2,17,18,19,21)
• InChIKey: LXTAFQLIRGEKRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC Traditional name: 4-(furan-2-yl)-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide
• Synonyms: 4-(2-furyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.38245
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4647428
• LogD (pH = 7.4): 1.4256378
• Log P: 1.4652691
• Molar Refractivity: 78.6606 cm^3
• Polarizability: 30.701208 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: 0.55
• LOG S: -1.84
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4