N-[2-(1H-imidazol-1-yl)ethyl]-1-benzothiophene-5-carboxamide

• ChemBase ID: 589748
• Molecular Formular: C14H13N3OS
• Molecular Mass: 271.33752
• Monoisotopic Mass: 271.07793305
• SMILES: n1cn(cc1)CCNC(=O)c1cc2c(scc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)NCCn1cncc1
• InChI: InChI=1S/C14H13N3OS/c18-14(16-5-7-17-6-4-15-10-17)12-1-2-13-11(9-12)3-8-19-13/h1-4,6,8-10H,5,7H2,(H,16,18)
• InChIKey: NDBVDKMPLXMERG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)ethyl]-1-benzothiophene-5-carboxamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)ethyl]-1-benzothiophene-5-carboxamide
• Synonyms: N-[2-(1H-imidazol-1-yl)ethyl]-1-benzothiophene-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.935656
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.298791
• LogD (pH = 7.4): 1.7631277
• Log P: 1.8305138
• Molar Refractivity: 75.3137 cm^3
• Polarizability: 29.412706 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.9
• LOG S: -3.66
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4