N-(1H-imidazol-2-ylmethyl)-3-propanamidobenzamide

• ChemBase ID: 817296
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: n1c([nH]cc1)CNC(=O)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C14H16N4O2/c1-2-13(19)18-11-5-3-4-10(8-11)14(20)17-9-12-15-6-7-16-12/h3-8H,2,9H2,1H3,(H,15,16)(H,17,20)(H,18,19)
• InChIKey: NUYQFJNSYMDJDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-3-propanamidobenzamide
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-3-propanamidobenzamide
• Synonyms: N-(1H-imidazol-2-ylmethyl)-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.583984
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.031682834
• LogD (pH = 7.4): 0.6399548
• Log P: 0.6649779
• Molar Refractivity: 76.4174 cm^3
• Polarizability: 28.149073 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.5
• LOG S: -1.61
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5