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

• ChemBase ID: 826258
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H25N5O2/c1-14-18(15(2)23-22-14)9-10-21-20(26)19-11-17(27-24-19)13-25(3)12-16-7-5-4-6-8-16/h4-8,11H,9-10,12-13H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: FYOQWPXXEIXRKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.2125225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4641552
• LogD (pH = 7.4): 1.8693633
• Log P: 2.0320787
• Molar Refractivity: 106.9321 cm^3
• Polarizability: 39.407387 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: 1.38
• LOG S: -3.05