N-[3-(2-{4-[1-(dimethylamino)ethyl]phenyl}-1H-imidazol-1-yl)phenyl]acetamide

• ChemBase ID: 631330
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1(c(ncc1)c1ccc(C(N(C)C)C)cc1)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)n1ccnc1c1ccc(cc1)C(N(C)C)C
• InChI: InChI=1S/C21H24N4O/c1-15(24(3)4)17-8-10-18(11-9-17)21-22-12-13-25(21)20-7-5-6-19(14-20)23-16(2)26/h5-15H,1-4H3,(H,23,26)
• InChIKey: RVDBQXVVNKSCEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-{4-[1-(dimethylamino)ethyl]phenyl}-1H-imidazol-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-[3-(2-{4-[1-(dimethylamino)ethyl]phenyl}imidazol-1-yl)phenyl]acetamide
• Synonyms: N-[3-(2-{4-[1-(dimethylamino)ethyl]phenyl}-1H-imidazol-1-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18125887
• LogD (pH = 7.4): 1.733351
• Log P: 3.3568628
• Molar Refractivity: 126.9325 cm^3
• Polarizability: 41.502426 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.18967

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -4.64
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5