2-methanesulfonamido-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase ID: 440726
• Molecular Formular: C14H17N3O4S
• Molecular Mass: 323.36748
• Monoisotopic Mass: 323.09397704
• SMILES: S(=O)(=O)(NCC(=O)N(Cc1cc(no1)c1ccccc1)C)C
• Canonical SMILES: CN(C(=O)CNS(=O)(=O)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C14H17N3O4S/c1-17(14(18)9-15-22(2,19)20)10-12-8-13(16-21-12)11-6-4-3-5-7-11/h3-8,15H,9-10H2,1-2H3
• InChIKey: PECNHWUCLGQSET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-methanesulfonamido-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• Synonyms: N~1~-methyl-N~2~-(methylsulfonyl)-N~1~-[(3-phenyl-5-isoxazolyl)methyl]glycinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15109889
• LogD (pH = 7.4): -0.1521324
• Log P: -0.1510853
• Molar Refractivity: 81.3601 cm^3
• Polarizability: 33.014687 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.96455

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.44
• LOG S: -2.49
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5