{4-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]morpholin-3-yl}methanol

• ChemBase ID: 511800
• Molecular Formular: C16H16F2N2O5
• Molecular Mass: 354.3054464
• Monoisotopic Mass: 354.10272806
• SMILES: c1(C(=O)N2C(COCC2)CO)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: OCC1COCCN1C(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C16H16F2N2O5/c17-12-2-1-3-13(18)15(12)24-9-11-6-14(19-25-11)16(22)20-4-5-23-8-10(20)7-21/h1-3,6,10,21H,4-5,7-9H2
• InChIKey: VMIUFGWIQSKNKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]morpholin-3-yl}methanol
• IUPAC Traditional name: {4-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]morpholin-3-yl}methanol
• Synonyms: [4-({5-[(2,6-difluorophenoxy)methyl]isoxazol-3-yl}carbonyl)morpholin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.020027
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9450054
• LogD (pH = 7.4): 0.9450054
• Log P: 0.9450054
• Molar Refractivity: 82.4229 cm^3
• Polarizability: 30.736723 Å^3
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.38
• LOG S: -1.92
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 5