N'-(3-ethylphenyl)-N-[3-(1H-imidazol-1-yl)propyl]butanediamide

• ChemBase ID: 506438
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1cn(cc1)CCCNC(=O)CCC(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCCCn1cncc1
• InChI: InChI=1S/C18H24N4O2/c1-2-15-5-3-6-16(13-15)21-18(24)8-7-17(23)20-9-4-11-22-12-10-19-14-22/h3,5-6,10,12-14H,2,4,7-9,11H2,1H3,(H,20,23)(H,21,24)
• InChIKey: NJSQSMRLJYRXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-ethylphenyl)-N-[3-(1H-imidazol-1-yl)propyl]butanediamide
• IUPAC Traditional name: N'-(3-ethylphenyl)-N-[3-(imidazol-1-yl)propyl]succinamide
• Synonyms: N-(3-ethylphenyl)-N'-[3-(1H-imidazol-1-yl)propyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.16621
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8445929
• LogD (pH = 7.4): 1.3087636
• Log P: 1.3774291
• Molar Refractivity: 94.9813 cm^3
• Polarizability: 35.640396 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.91
• LOG S: -3.22
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 9