N-[(3R)-4-hydroxy-3-methylbutyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 499711
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCC[C@H](CO)C
• Canonical SMILES: OC[C@@H](CCNC(=O)c1noc(c1)COc1ccc(nc1)C)C
• InChI: InChI=1S/C16H21N3O4/c1-11(9-20)5-6-17-16(21)15-7-14(23-19-15)10-22-13-4-3-12(2)18-8-13/h3-4,7-8,11,20H,5-6,9-10H2,1-2H3,(H,17,21)/t11-/m1/s1
• InChIKey: JLMJKFHUAVZCBV-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R)-4-hydroxy-3-methylbutyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(3R)-4-hydroxy-3-methylbutyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: N-[(3R)-4-hydroxy-3-methylbutyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1801605
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2419395
• LogD (pH = 7.4): 0.44720852
• Log P: 0.45065185
• Molar Refractivity: 84.7649 cm^3
• Polarizability: 32.025627 Å^3
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.07
• LOG S: -2.78
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 8