N-(1,2-oxazol-3-ylmethyl)-3-(thiomorpholine-4-sulfonyl)benzamide

• ChemBase ID: 643058
• Molecular Formular: C15H17N3O4S2
• Molecular Mass: 367.44318
• Monoisotopic Mass: 367.06604804
• SMILES: S(=O)(=O)(N1CCSCC1)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCSCC1)NCc1nocc1
• InChI: InChI=1S/C15H17N3O4S2/c19-15(16-11-13-4-7-22-17-13)12-2-1-3-14(10-12)24(20,21)18-5-8-23-9-6-18/h1-4,7,10H,5-6,8-9,11H2,(H,16,19)
• InChIKey: JIKIJMWWNWUQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-oxazol-3-ylmethyl)-3-(thiomorpholine-4-sulfonyl)benzamide
• IUPAC Traditional name: N-(1,2-oxazol-3-ylmethyl)-3-(thiomorpholine-4-sulfonyl)benzamide
• Synonyms: N-(isoxazol-3-ylmethyl)-3-(thiomorpholin-4-ylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.720709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63259405
• LogD (pH = 7.4): 0.63259405
• Log P: 0.6325942
• Molar Refractivity: 92.8769 cm^3
• Polarizability: 35.65045 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.9
• LOG S: -2.65
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4