N-(2,3-dihydroxypropyl)-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 589023
• Molecular Formular: C15H18N2O6
• Molecular Mass: 322.31322
• Monoisotopic Mass: 322.11648631
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)c1coc(n1)COc1ccc(cc1)OC)O
• InChI: InChI=1S/C15H18N2O6/c1-21-11-2-4-12(5-3-11)22-9-14-17-13(8-23-14)15(20)16-6-10(19)7-18/h2-5,8,10,18-19H,6-7,9H2,1H3,(H,16,20)
• InChIKey: TURABAHWHIODPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydroxypropyl)-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(2,3-dihydroxypropyl)-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-(2,3-dihydroxypropyl)-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.176886
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.46283612
• LogD (pH = 7.4): -0.46284246
• Log P: -0.46283603
• Molar Refractivity: 79.4913 cm^3
• Polarizability: 30.68576 Å^3
• Polar Surface Area: 114.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -1.09
• LOG S: -1.93
• Polar Surface Area: 114.05 Å^2
• Rotatable Bonds: 8