5-(2,5-dimethylphenoxymethyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 525315
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)c1noc(c1)COc1cc(C)ccc1C)C
• InChI: InChI=1S/C16H20N2O4/c1-10-4-5-11(2)15(6-10)21-9-13-7-14(18-22-13)16(20)17-12(3)8-19/h4-7,12,19H,8-9H2,1-3H3,(H,17,20)/t12-/m0/s1
• InChIKey: LYCFIPVTDOUWDE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dimethylphenoxymethyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,5-dimethylphenoxymethyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,5-dimethylphenoxy)methyl]-N-[(1S)-2-hydroxy-1-methylethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.277747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0380766
• LogD (pH = 7.4): 2.0380716
• Log P: 2.0380766
• Molar Refractivity: 82.8499 cm^3
• Polarizability: 30.98129 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.07
• LOG S: -2.33
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 6