N-{4-[2-(1H-imidazol-4-yl)acetamido]phenyl}-5-methylfuran-3-carboxamide

• ChemBase ID: 643558
• Molecular Formular: C17H16N4O3
• Molecular Mass: 324.33394
• Monoisotopic Mass: 324.12224039
• SMILES: c1(C(=O)Nc2ccc(NC(=O)Cc3nc[nH]c3)cc2)cc(oc1)C
• Canonical SMILES: O=C(Cc1nc[nH]c1)Nc1ccc(cc1)NC(=O)c1coc(c1)C
• InChI: InChI=1S/C17H16N4O3/c1-11-6-12(9-24-11)17(23)21-14-4-2-13(3-5-14)20-16(22)7-15-8-18-10-19-15/h2-6,8-10H,7H2,1H3,(H,18,19)(H,20,22)(H,21,23)
• InChIKey: ARFVGTWGKRMIKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(1H-imidazol-4-yl)acetamido]phenyl}-5-methylfuran-3-carboxamide
• IUPAC Traditional name: N-{4-[2-(1H-imidazol-4-yl)acetamido]phenyl}-5-methylfuran-3-carboxamide
• Synonyms: N-{4-[(1H-imidazol-4-ylacetyl)amino]phenyl}-5-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.289914
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0275959
• LogD (pH = 7.4): 1.7075812
• Log P: 1.744368
• Molar Refractivity: 91.4223 cm^3
• Polarizability: 32.89174 Å^3
• Polar Surface Area: 100.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.71
• LOG S: -2.17
• Polar Surface Area: 100.02 Å^2
• Rotatable Bonds: 5