5-(2-chlorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]furan-2-carboxamide

• ChemBase ID: 468075
• Molecular Formular: C16H14ClN3O2
• Molecular Mass: 315.75426
• Monoisotopic Mass: 315.07745438
• SMILES: c1(oc(C(=O)NCCc2nc[nH]c2)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H14ClN3O2/c17-13-4-2-1-3-12(13)14-5-6-15(22-14)16(21)19-8-7-11-9-18-10-20-11/h1-6,9-10H,7-8H2,(H,18,20)(H,19,21)
• InChIKey: SZOXBKFZAWNPKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]furan-2-carboxamide
• IUPAC Traditional name: 5-(2-chlorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]furan-2-carboxamide
• Synonyms: 5-(2-chlorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.083827
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4144694
• LogD (pH = 7.4): 2.1515412
• Log P: 2.2035677
• Molar Refractivity: 83.9871 cm^3
• Polarizability: 32.957035 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 2.33
• LOG S: -3.5