2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase ID: 326831
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n1c(cc(o1)CNC(=O)CN1C[C@@H](O[C@@H](C1)C)C)c1ncccc1
• Canonical SMILES: O=C(CN1C[C@H](C)O[C@@H](C1)C)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C17H22N4O3/c1-12-9-21(10-13(2)23-12)11-17(22)19-8-14-7-16(20-24-14)15-5-3-4-6-18-15/h3-7,12-13H,8-11H2,1-2H3,(H,19,22)/t12-,13+
• InChIKey: BKLWNOVBCRNXBQ-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC Traditional name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}acetamide
• Synonyms: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.145189
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5487822
• LogD (pH = 7.4): 0.90277535
• Log P: 0.90980905
• Molar Refractivity: 88.8711 cm^3
• Polarizability: 35.646816 Å^3
• Polar Surface Area: 80.49 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: 1.25
• LOG S: -2.48
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5