N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[(oxolan-3-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 821134
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2noc(c2)C)ccc1)NCC1COCC1
• Canonical SMILES: Cc1onc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)NCC1COCC1
• InChI: InChI=1S/C17H21N3O5S/c1-12-7-15(20-25-12)10-18-17(21)14-3-2-4-16(8-14)26(22,23)19-9-13-5-6-24-11-13/h2-4,7-8,13,19H,5-6,9-11H2,1H3,(H,18,21)
• InChIKey: QPVZPESCROFUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[(oxolan-3-ylmethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[(oxolan-3-ylmethyl)sulfamoyl]benzamide
• Synonyms: N-[(5-methylisoxazol-3-yl)methyl]-3-{[(tetrahydrofuran-3-ylmethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.882607
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.26607832
• LogD (pH = 7.4): 0.26483148
• Log P: 0.26609564
• Molar Refractivity: 96.3635 cm^3
• Polarizability: 36.90392 Å^3
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.42
• LOG S: -2.33
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 6