N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide

• ChemBase ID: 758683
• Molecular Formular: C14H18N4O2S2
• Molecular Mass: 338.44832
• Monoisotopic Mass: 338.08711784
• SMILES: n1c(n[nH]c1)SCC(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)CSc1n[nH]cn1
• InChI: InChI=1S/C14H18N4O2S2/c19-13(9-22-14-15-10-16-17-14)18(6-11-3-5-21-8-11)7-12-2-1-4-20-12/h3,5,8,10,12H,1-2,4,6-7,9H2,(H,15,16,17)
• InChIKey: FZUZHRTXDPXOTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• Synonyms: N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-2-(1H-1,2,4-triazol-3-ylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.061859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.628353
• LogD (pH = 7.4): 1.6193093
• Log P: 1.6284764
• Molar Refractivity: 89.4453 cm^3
• Polarizability: 33.552685 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.48
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7