2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(2S)-1-hydroxybutan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 832258
• Molecular Formular: C16H18N2O6
• Molecular Mass: 334.32392
• Monoisotopic Mass: 334.11648631
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N[C@H](CO)CC
• Canonical SMILES: CC[C@H](NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)CO
• InChI: InChI=1S/C16H18N2O6/c1-2-10(6-19)17-16(20)12-7-22-15(18-12)8-21-11-3-4-13-14(5-11)24-9-23-13/h3-5,7,10,19H,2,6,8-9H2,1H3,(H,17,20)/t10-/m0/s1
• InChIKey: MYQZBZQAJPZRGS-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(2S)-1-hydroxybutan-2-yl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(2S)-1-hydroxybutan-2-yl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[(1S)-1-(hydroxymethyl)propyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.307546
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.887501
• LogD (pH = 7.4): 0.8874963
• Log P: 0.88750106
• Molar Refractivity: 81.7753 cm^3
• Polarizability: 31.853163 Å^3
• Polar Surface Area: 103.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.31
• LOG S: -3.21
• Polar Surface Area: 103.05 Å^2
• Rotatable Bonds: 7