N'-(3-ethylphenyl)-N-(1H-imidazol-2-ylmethyl)butanediamide

• ChemBase ID: 692684
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1c([nH]cc1)CNC(=O)CCC(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C16H20N4O2/c1-2-12-4-3-5-13(10-12)20-16(22)7-6-15(21)19-11-14-17-8-9-18-14/h3-5,8-10H,2,6-7,11H2,1H3,(H,17,18)(H,19,21)(H,20,22)
• InChIKey: OQFBHDPTLMBPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-ethylphenyl)-N-(1H-imidazol-2-ylmethyl)butanediamide
• IUPAC Traditional name: N'-(3-ethylphenyl)-N-(1H-imidazol-2-ylmethyl)succinamide
• Synonyms: N-(3-ethylphenyl)-N'-(1H-imidazol-2-ylmethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.542752
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.45627865
• LogD (pH = 7.4): 1.0646737
• Log P: 1.089712
• Molar Refractivity: 85.0698 cm^3
• Polarizability: 31.96147 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.25
• LOG S: -2.46
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7