5-(2,6-difluorophenoxymethyl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 714110
• Molecular Formular: C17H18F2N2O5
• Molecular Mass: 368.3320264
• Monoisotopic Mass: 368.11837813
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)CC)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1c(F)cccc1F)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C17H18F2N2O5/c1-2-21(14-8-24-9-15(14)22)17(23)13-6-10(26-20-13)7-25-16-11(18)4-3-5-12(16)19/h3-6,14-15,22H,2,7-9H2,1H3/t14-,15-/m0/s1
• InChIKey: YPTIJEFZDNADQD-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenoxymethyl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-difluorophenoxymethyl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-difluorophenoxy)methyl]-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: -0.47
• LOG S: -2.79

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.72576
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3615805
• LogD (pH = 7.4): 1.3615803
• Log P: 1.3615805
• Molar Refractivity: 86.8417 cm^3
• Polarizability: 32.54426 Å^3
• Polar Surface Area: 85.03 Å^2