N-(2,3-dimethylphenyl)-N'-[2-(1H-imidazol-1-yl)-1-phenylethyl]propanediamide

• ChemBase ID: 601513
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CC(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1ccnc1)CC(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C22H24N4O2/c1-16-7-6-10-19(17(16)2)24-21(27)13-22(28)25-20(14-26-12-11-23-15-26)18-8-4-3-5-9-18/h3-12,15,20H,13-14H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: VDFXDZRJCIOOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylphenyl)-N'-[2-(1H-imidazol-1-yl)-1-phenylethyl]propanediamide
• IUPAC Traditional name: N-(2,3-dimethylphenyl)-N'-[2-(imidazol-1-yl)-1-phenylethyl]propanediamide
• Synonyms: N-(2,3-dimethylphenyl)-N'-[2-(1H-imidazol-1-yl)-1-phenylethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.003221
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7067761
• LogD (pH = 7.4): 3.1711802
• Log P: 3.237928
• Molar Refractivity: 110.2897 cm^3
• Polarizability: 41.469063 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -3.85
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7