N-(1H-imidazol-2-ylmethyl)-N-methyl-4-propylbenzamide

• ChemBase ID: 388862
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: C(=O)(N(Cc1ncc[nH]1)C)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C15H19N3O/c1-3-4-12-5-7-13(8-6-12)15(19)18(2)11-14-16-9-10-17-14/h5-10H,3-4,11H2,1-2H3,(H,16,17)
• InChIKey: QJKCZKGUWCHSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-N-methyl-4-propylbenzamide
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-N-methyl-4-propylbenzamide
• Synonyms: N-(1H-imidazol-2-ylmethyl)-N-methyl-4-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6071005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7227163
• LogD (pH = 7.4): 2.3282585
• Log P: 2.3529665
• Molar Refractivity: 76.0674 cm^3
• Polarizability: 28.694332 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.51
• LOG S: -2.37
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5