N-(2-{[3-(1H-imidazol-2-yl)phenyl]formamido}ethyl)propanamide

• ChemBase ID: 518597
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NCCNC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)NCCNC(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C15H18N4O2/c1-2-13(20)16-6-9-19-15(21)12-5-3-4-11(10-12)14-17-7-8-18-14/h3-5,7-8,10H,2,6,9H2,1H3,(H,16,20)(H,17,18)(H,19,21)
• InChIKey: NACLCOBFASQONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-(1H-imidazol-2-yl)phenyl]formamido}ethyl)propanamide
• IUPAC Traditional name: N-(2-{[3-(1H-imidazol-2-yl)phenyl]formamido}ethyl)propanamide
• Synonyms: 3-(1H-imidazol-2-yl)-N-[2-(propionylamino)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621216
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.0118655665
• LogD (pH = 7.4): 0.6477476
• Log P: 0.67626107
• Molar Refractivity: 90.11 cm^3
• Polarizability: 30.65761 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.37
• LOG S: -1.6
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6