N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-(4-methylphenyl)propanediamide

• ChemBase ID: 725095
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(c(ncc1)CC)CCCNC(=O)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: CCc1nccn1CCCNC(=O)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H24N4O2/c1-3-16-19-10-12-22(16)11-4-9-20-17(23)13-18(24)21-15-7-5-14(2)6-8-15/h5-8,10,12H,3-4,9,11,13H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: IEXXYJWNMBEYHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-(4-methylphenyl)propanediamide
• IUPAC Traditional name: N-[3-(2-ethylimidazol-1-yl)propyl]-N'-(4-methylphenyl)propanediamide
• Synonyms: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-(4-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.218106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8293543
• LogD (pH = 7.4): 1.625801
• Log P: 1.8238267
• Molar Refractivity: 94.8987 cm^3
• Polarizability: 35.563553 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -3.22
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8