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

• ChemBase ID: 551122
• Molecular Formular: C16H14ClN3O2
• Molecular Mass: 315.75426
• Monoisotopic Mass: 315.07745438
• SMILES: c1(oc(C(=O)NCCn2cncc2)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NCCn1cncc1
• InChI: InChI=1S/C16H14ClN3O2/c17-13-4-2-1-3-12(13)14-5-6-15(22-14)16(21)19-8-10-20-9-7-18-11-20/h1-7,9,11H,8,10H2,(H,19,21)
• InChIKey: XTXUREHNIHUZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6542842
• LogD (pH = 7.4): 2.1186206
• Log P: 2.1860068
• Molar Refractivity: 84.183 cm^3
• Polarizability: 32.95754 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -3.54
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 5