5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(1S)-2-hydroxy-1-phenylethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 578045
• Molecular Formular: C18H16ClN3O4
• Molecular Mass: 373.79034
• Monoisotopic Mass: 373.08293369
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C18H16ClN3O4/c19-13-6-14(9-20-8-13)25-11-15-7-16(22-26-15)18(24)21-17(10-23)12-4-2-1-3-5-12/h1-9,17,23H,10-11H2,(H,21,24)/t17-/m1/s1
• InChIKey: TXIFGSRIGTVDBF-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(1S)-2-hydroxy-1-phenylethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(1S)-2-hydroxy-1-phenylethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(1S)-2-hydroxy-1-phenylethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.251841
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7642763
• LogD (pH = 7.4): 1.7652533
• Log P: 1.7652713
• Molar Refractivity: 95.2794 cm^3
• Polarizability: 36.2364 Å^3
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.88
• LOG S: -3.53
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 7