2-(2-fluorophenoxymethyl)-N-[(2R)-1-hydroxybutan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 323337
• Molecular Formular: C15H17FN2O4
• Molecular Mass: 308.3048832
• Monoisotopic Mass: 308.11723525
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N[C@@H](CO)CC
• Canonical SMILES: CC[C@@H](NC(=O)c1coc(n1)COc1ccccc1F)CO
• InChI: InChI=1S/C15H17FN2O4/c1-2-10(7-19)17-15(20)12-8-22-14(18-12)9-21-13-6-4-3-5-11(13)16/h3-6,8,10,19H,2,7,9H2,1H3,(H,17,20)/t10-/m1/s1
• InChIKey: VCSXYGFGKWLFJD-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenoxymethyl)-N-[(2R)-1-hydroxybutan-2-yl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(2-fluorophenoxymethyl)-N-[(2R)-1-hydroxybutan-2-yl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(2-fluorophenoxy)methyl]-N-[(1R)-1-(hydroxymethyl)propyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.307542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4069694
• LogD (pH = 7.4): 1.4069648
• Log P: 1.4069695
• Molar Refractivity: 76.2248 cm^3
• Polarizability: 29.04753 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.45
• LOG S: -1.83
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 7