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

• ChemBase ID: 494518
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCc1ncccc1C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C21H24N4O2/c1-16-7-6-11-22-19(16)10-12-23-21(26)20-13-18(27-24-20)15-25(2)14-17-8-4-3-5-9-17/h3-9,11,13H,10,12,14-15H2,1-2H3,(H,23,26)
• InChIKey: YPXPWAQPXGEVCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.212317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.026831
• LogD (pH = 7.4): 2.5579147
• Log P: 2.7225356
• Molar Refractivity: 105.81 cm^3
• Polarizability: 39.934612 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -1.69
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 8