N-butyl-2-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-imidazole-4-carboxamide

• ChemBase ID: 588291
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c1(nc([nH]c1)C)C(=O)N(C/C=C/c1ccccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1c[nH]c(n1)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H23N3O/c1-3-4-12-21(18(22)17-14-19-15(2)20-17)13-8-11-16-9-6-5-7-10-16/h5-11,14H,3-4,12-13H2,1-2H3,(H,19,20)/b11-8+
• InChIKey: YWFOAULGEBDVLW-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-imidazole-4-carboxamide
• IUPAC Traditional name: N-butyl-2-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-imidazole-4-carboxamide
• Synonyms: N-butyl-2-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-imidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.416603
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2932975
• LogD (pH = 7.4): 3.319584
• Log P: 3.319971
• Molar Refractivity: 90.7581 cm^3
• Polarizability: 34.071056 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.1
• LOG S: -4.01
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7