5-{[methyl(2-phenylethyl)amino]methyl}-N-(2-methylbutan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 831678
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)NC(CC)(C)C
• Canonical SMILES: CCC(NC(=O)c1noc(c1)CN(CCc1ccccc1)C)(C)C
• InChI: InChI=1S/C19H27N3O2/c1-5-19(2,3)20-18(23)17-13-16(24-21-17)14-22(4)12-11-15-9-7-6-8-10-15/h6-10,13H,5,11-12,14H2,1-4H3,(H,20,23)
• InChIKey: KFNPBLSASMZKJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.46986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.000755
• LogD (pH = 7.4): 2.724499
• Log P: 3.2489722
• Molar Refractivity: 97.2205 cm^3
• Polarizability: 36.766296 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -3.61
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 8