N-ethyl-2-{[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

• ChemBase ID: 473070
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c1([nH]c(nn1)SCC(=O)N(C/C=C/c1ccccc1)CC)c1occc1
• Canonical SMILES: CCN(C(=O)CSc1nnc([nH]1)c1ccco1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c1-2-23(12-6-10-15-8-4-3-5-9-15)17(24)14-26-19-20-18(21-22-19)16-11-7-13-25-16/h3-11,13H,2,12,14H2,1H3,(H,20,21,22)/b10-6+
• InChIKey: DEYGCKSBLOFQBM-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• IUPAC Traditional name: N-ethyl-2-{[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• Synonyms: N-ethyl-2-{[5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.929546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7761447
• LogD (pH = 7.4): 2.327152
• Log P: 2.7900639
• Molar Refractivity: 116.4813 cm^3
• Polarizability: 40.01015 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -4.58
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 8