N'-(2-ethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)propanediamide

• ChemBase ID: 784161
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: C(=O)(Nc1c(OCC)cccc1)CC(=O)NCc1ncc[nH]1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C15H18N4O3/c1-2-22-12-6-4-3-5-11(12)19-15(21)9-14(20)18-10-13-16-7-8-17-13/h3-8H,2,9-10H2,1H3,(H,16,17)(H,18,20)(H,19,21)
• InChIKey: BXRHYCUZHOXSCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-ethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)propanediamide
• IUPAC Traditional name: N'-(2-ethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)propanediamide
• Synonyms: N-(2-ethoxyphenyl)-N'-(1H-imidazol-2-ylmethyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.989389
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.2352068
• LogD (pH = 7.4): 0.3731782
• Log P: 0.39822432
• Molar Refractivity: 82.0902 cm^3
• Polarizability: 30.902002 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.07
• LOG S: -2.66
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7