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

• ChemBase ID: 537311
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)N[C@@H](CO)C
• Canonical SMILES: OC[C@H](NC(=O)c1noc(c1)CN(CCc1ccccc1)C)C
• InChI: InChI=1S/C17H23N3O3/c1-13(12-21)18-17(22)16-10-15(23-19-16)11-20(2)9-8-14-6-4-3-5-7-14/h3-7,10,13,21H,8-9,11-12H2,1-2H3,(H,18,22)/t13-/m1/s1
• InChIKey: KGYPUYUOGUTGMG-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.313299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8492909
• LogD (pH = 7.4): 0.8744608
• Log P: 1.3989631
• Molar Refractivity: 89.602 cm^3
• Polarizability: 33.7172 Å^3
• Polar Surface Area: 78.6 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: 0.44
• LOG S: -1.89
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 8