2-(4-fluorophenoxy)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase ID: 569145
• Molecular Formular: C17H19FN2O4
• Molecular Mass: 334.3421632
• Monoisotopic Mass: 334.13288532
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)COc2ccc(F)cc2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)COc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN2O4/c1-11-6-15(24-20-11)7-12-8-22-9-16(12)19-17(21)10-23-14-4-2-13(18)3-5-14/h2-6,12,16H,7-10H2,1H3,(H,19,21)/t12-,16+/m1/s1
• InChIKey: QEFYCRLMZXWGCU-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxy)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC Traditional name: 2-(4-fluorophenoxy)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• Synonyms: 2-(4-fluorophenoxy)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.178736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0719197
• LogD (pH = 7.4): 1.0719186
• Log P: 1.071925
• Molar Refractivity: 84.3286 cm^3
• Polarizability: 32.180344 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -2.79
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6