N-(2-{2-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-imidazol-1-yl}ethyl)acetamide

• ChemBase ID: 694813
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: c1(c2scc(c2)C#CCO)n(ccn1)CCNC(=O)C
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1CCNC(=O)C
• InChI: InChI=1S/C14H15N3O2S/c1-11(19)15-4-6-17-7-5-16-14(17)13-9-12(10-20-13)3-2-8-18/h5,7,9-10,18H,4,6,8H2,1H3,(H,15,19)
• InChIKey: HGBFLSRWUSLBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-imidazol-1-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{2-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]imidazol-1-yl}ethyl)acetamide
• Synonyms: N-(2-{2-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-1H-imidazol-1-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.056859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35685384
• LogD (pH = 7.4): 0.6041237
• Log P: 0.60872716
• Molar Refractivity: 85.7424 cm^3
• Polarizability: 29.705397 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.05
• LOG S: -2.66
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6