4-(4-ethoxy-3-methylphenyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-oxobutanamide

• ChemBase ID: 773516
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(n(cnc1)CC)CNC(=O)CCC(=O)c1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCc1cncn1CC
• InChI: InChI=1S/C19H25N3O3/c1-4-22-13-20-11-16(22)12-21-19(24)9-7-17(23)15-6-8-18(25-5-2)14(3)10-15/h6,8,10-11,13H,4-5,7,9,12H2,1-3H3,(H,21,24)
• InChIKey: GMLODTYRTQFZSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxy-3-methylphenyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-oxobutanamide
• IUPAC Traditional name: 4-(4-ethoxy-3-methylphenyl)-N-[(3-ethylimidazol-4-yl)methyl]-4-oxobutanamide
• Synonyms: 4-(4-ethoxy-3-methylphenyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.796631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1154102
• LogD (pH = 7.4): 1.5587194
• Log P: 1.5915358
• Molar Refractivity: 97.4162 cm^3
• Polarizability: 36.934658 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.69
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 9