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

• ChemBase ID: 689392
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c1(nc(c[nH]1)C)C(=O)N(CC(C)C)C/C=C/c1ccccc1
• Canonical SMILES: CC(CN(C(=O)c1[nH]cc(n1)C)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C18H23N3O/c1-14(2)13-21(18(22)17-19-12-15(3)20-17)11-7-10-16-8-5-4-6-9-16/h4-10,12,14H,11,13H2,1-3H3,(H,19,20)/b10-7+
• InChIKey: UMUFSWCPMFJGGA-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.235756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2385826
• LogD (pH = 7.4): 3.2402916
• Log P: 3.2403753
• Molar Refractivity: 90.6287 cm^3
• Polarizability: 34.07471 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.97
• LOG S: -3.9
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6