N-[(2S)-1-hydroxypropan-2-yl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 452989
• Molecular Formular: C15H18N2O5
• Molecular Mass: 306.31382
• Monoisotopic Mass: 306.12157169
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)c1coc(n1)COc1ccc(cc1)OC)C
• InChI: InChI=1S/C15H18N2O5/c1-10(7-18)16-15(19)13-8-22-14(17-13)9-21-12-5-3-11(20-2)4-6-12/h3-6,8,10,18H,7,9H2,1-2H3,(H,16,19)/t10-/m0/s1
• InChIKey: KCBYMXZAEHDCGY-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxypropan-2-yl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(2S)-1-hydroxypropan-2-yl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-[(1S)-2-hydroxy-1-methylethyl]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.310881
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5840739
• LogD (pH = 7.4): 0.5840692
• Log P: 0.58407396
• Molar Refractivity: 77.9476 cm^3
• Polarizability: 30.010477 Å^3
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.12
• LOG S: -2.64
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 7