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

• ChemBase ID: 408043
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)C)NCCCn1cncc1
• InChI: InChI=1S/C17H22N4O2/c1-13-5-3-6-15(14(13)2)20-17(23)11-16(22)19-7-4-9-21-10-8-18-12-21/h3,5-6,8,10,12H,4,7,9,11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: FDQKGLMIQCCNIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1906
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.98081136
• LogD (pH = 7.4): 1.4449815
• Log P: 1.5136476
• Molar Refractivity: 90.8723 cm^3
• Polarizability: 33.726105 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: 0.9
• LOG S: -2.26
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7