6-(1-benzofuran-2-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase ID: 756539
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c1(oc2c(c1)cccc2)c1ncc(C(=O)NCCCn2c(ncc2)C(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1cc2c(o1)cccc2)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C23H24N4O2/c1-16(2)22-24-11-13-27(22)12-5-10-25-23(28)18-8-9-19(26-15-18)21-14-17-6-3-4-7-20(17)29-21/h3-4,6-9,11,13-16H,5,10,12H2,1-2H3,(H,25,28)
• InChIKey: JZJGLIDFGAWPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzofuran-2-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-(1-benzofuran-2-yl)-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(1-benzofuran-2-yl)-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.66724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.304076
• LogD (pH = 7.4): 3.1173923
• Log P: 3.2755635
• Molar Refractivity: 111.807 cm^3
• Polarizability: 45.013416 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.45
• LOG S: -4.98
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7