6,6-dimethyl-N-(1,2-oxazol-3-ylmethyl)-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 864597
• Molecular Formular: C11H15N3O3S
• Molecular Mass: 269.3201
• Monoisotopic Mass: 269.08341236
• SMILES: N1C(=O)C(SCC1C(=O)NCc1nocc1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCc1ccon1
• InChI: InChI=1S/C11H15N3O3S/c1-11(2)10(16)13-8(6-18-11)9(15)12-5-7-3-4-17-14-7/h3-4,8H,5-6H2,1-2H3,(H,12,15)(H,13,16)
• InChIKey: UNAILUCHAXHDAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-N-(1,2-oxazol-3-ylmethyl)-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: 6,6-dimethyl-N-(1,2-oxazol-3-ylmethyl)-5-oxothiomorpholine-3-carboxamide
• Synonyms: N-(isoxazol-3-ylmethyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.380378
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3455596
• LogD (pH = 7.4): -0.34595674
• Log P: -0.3455544
• Molar Refractivity: 67.3654 cm^3
• Polarizability: 25.90071 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.86
• LOG S: -1.74
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 3