4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-oxobutanamide

• ChemBase ID: 586425
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: n1c([nH]cc1C)CN(C(=O)CCC(=O)c1cc(c(cc1)OCC)C)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C19H25N3O3/c1-5-25-17-8-6-15(10-13(17)2)16(23)7-9-19(24)22(4)12-18-20-11-14(3)21-18/h6,8,10-11H,5,7,9,12H2,1-4H3,(H,20,21)
• InChIKey: GCZCAMHHMKZFMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-oxobutanamide
• IUPAC Traditional name: 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-oxobutanamide
• Synonyms: 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 36.940533 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.970445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89077777
• LogD (pH = 7.4): 1.5000476
• Log P: 1.5192634
• Molar Refractivity: 96.7086 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -3.63