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

• ChemBase ID: 327148
• Molecular Formular: C15H16F2N2O4
• Molecular Mass: 326.2953464
• Monoisotopic Mass: 326.10781344
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N[C@@H](CO)CC
• Canonical SMILES: CC[C@@H](NC(=O)c1coc(n1)COc1cccc(c1F)F)CO
• InChI: InChI=1S/C15H16F2N2O4/c1-2-9(6-20)18-15(21)11-7-23-13(19-11)8-22-12-5-3-4-10(16)14(12)17/h3-5,7,9,20H,2,6,8H2,1H3,(H,18,21)/t9-/m1/s1
• InChIKey: YFDCVLGLZVNZID-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluorophenoxymethyl)-N-[(2R)-1-hydroxybutan-2-yl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(2,3-difluorophenoxymethyl)-N-[(2R)-1-hydroxybutan-2-yl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(2,3-difluorophenoxy)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): 1.5496714
• LogD (pH = 7.4): 1.5496668
• Log P: 1.5496714
• Molar Refractivity: 76.4412 cm^3
• Polarizability: 28.84653 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: 0.46
• LOG S: -1.97
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 7