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

• ChemBase ID: 597267
• Molecular Formular: C22H21FN2O3
• Molecular Mass: 380.4121432
• Monoisotopic Mass: 380.15362076
• SMILES: C(=O)(c1c(c2ccc(cc2)F)cccc1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Fc1ccc(cc1)c1ccccc1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C22H21FN2O3/c1-14-10-18(28-25-14)11-16-12-27-13-21(16)24-22(26)20-5-3-2-4-19(20)15-6-8-17(23)9-7-15/h2-10,16,21H,11-13H2,1H3,(H,24,26)/t16-,21+/m1/s1
• InChIKey: QIQBYKDSUICJJY-IERDGZPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• IUPAC Traditional name: 2-(4-fluorophenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• Synonyms: 4'-fluoro-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}biphenyl-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.539077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0564158
• LogD (pH = 7.4): 3.0564213
• Log P: 3.0564213
• Molar Refractivity: 104.1732 cm^3
• Polarizability: 40.267635 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -4.07
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5