N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 831314
• Molecular Formular: C16H19N3O5S
• Molecular Mass: 365.40416
• Monoisotopic Mass: 365.10454172
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1noc(c1)c1ccccc1)C
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H19N3O5S/c1-25(21,22)19-7-8-23-13(11-19)10-17-16(20)14-9-15(24-18-14)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3,(H,17,20)
• InChIKey: WDWZSZJZVOHPJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{[4-(methylsulfonyl)-2-morpholinyl]methyl}-5-phenyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.718063
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.052971356
• LogD (pH = 7.4): -0.052973174
• Log P: -0.052971322
• Molar Refractivity: 90.7528 cm^3
• Polarizability: 36.4954 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.11
• LOG S: -3.08
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4