5-(oxolan-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}thiophene-2-carboxamide

• ChemBase ID: 647971
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: s1c(C(=O)NCc2c(n3ncnc3)cccc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C18H18N4O2S/c23-18(17-8-7-16(25-17)15-6-3-9-24-15)20-10-13-4-1-2-5-14(13)22-12-19-11-21-22/h1-2,4-5,7-8,11-12,15H,3,6,9-10H2,(H,20,23)
• InChIKey: NLQAVBMRYBTGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxolan-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-(oxolan-2-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}thiophene-2-carboxamide
• Synonyms: 5-(tetrahydro-2-furanyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.825707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.557899
• LogD (pH = 7.4): 2.5579948
• Log P: 2.5579963
• Molar Refractivity: 97.6338 cm^3
• Polarizability: 36.79862 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.37
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5