5-{[benzyl(methyl)amino]methyl}-N-[2-(1H-imidazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 423293
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCCc1c[nH]cn1)Cc1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-23(11-14-5-3-2-4-6-14)12-16-9-17(22-25-16)18(24)20-8-7-15-10-19-13-21-15/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,19,21)(H,20,24)
• InChIKey: QSCIVEBEWDTKLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-[2-(1H-imidazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-[2-(1H-imidazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-[2-(1H-imidazol-4-yl)ethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.159641
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0453113
• LogD (pH = 7.4): 1.0936178
• Log P: 1.3083166
• Molar Refractivity: 95.8805 cm^3
• Polarizability: 35.894173 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.01
• LOG S: -2.97
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 8