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

• ChemBase ID: 496208
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N[C@H](C(C)C)CO
• Canonical SMILES: OC[C@@H](C(C)C)NC(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)17(12-22)19-18(23)16-9-15(24-20-16)11-21(3)10-14-7-5-4-6-8-14/h4-9,13,17,22H,10-12H2,1-3H3,(H,19,23)/t17-/m0/s1
• InChIKey: IFNVMVRACXWZEY-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-[(1R)-1-(hydroxymethyl)-2-methylpropyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 93.8426 cm^3
• Polarizability: 35.62794 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.306996
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43339825
• LogD (pH = 7.4): 1.8351686
• Log P: 1.9977971

供应商提供(Chembridge)

• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -2.55