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

• ChemBase ID: 611819
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCCc1c[nH]nc1)Cc1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-23(12-14-5-3-2-4-6-14)13-16-9-17(22-25-16)18(24)19-8-7-15-10-20-21-11-15/h2-6,9-11H,7-8,12-13H2,1H3,(H,19,24)(H,20,21)
• InChIKey: MEMVTZZNIKXEAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.209413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13647594
• LogD (pH = 7.4): 1.5384729
• Log P: 1.7011472
• Molar Refractivity: 97.1909 cm^3
• Polarizability: 35.887573 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: 0.46
• LOG S: -2.06
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 8