4-(4-methoxyphenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-4-oxobutanamide

• ChemBase ID: 317918
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1c([nH]cc1C)C(NC(=O)CCC(=O)c1ccc(cc1)OC)CC
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NC(c1[nH]cc(n1)C)CC
• InChI: InChI=1S/C18H23N3O3/c1-4-15(18-19-11-12(2)20-18)21-17(23)10-9-16(22)13-5-7-14(24-3)8-6-13/h5-8,11,15H,4,9-10H2,1-3H3,(H,19,20)(H,21,23)
• InChIKey: JHDSIMPZPSAEMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.732596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.93622637
• LogD (pH = 7.4): 1.5002415
• Log P: 1.5166446
• Molar Refractivity: 91.04 cm^3
• Polarizability: 35.177097 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -2.97
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 8