N-(oxan-2-ylmethyl)-3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 715897
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)NCC2OCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1nocc1)NCC1CCCCO1
• InChI: InChI=1S/C17H21N3O5S/c21-17(18-12-15-5-1-2-8-24-15)13-4-3-6-16(10-13)26(22,23)19-11-14-7-9-25-20-14/h3-4,6-7,9-10,15,19H,1-2,5,8,11-12H2,(H,18,21)
• InChIKey: HLQVUSUDBWRNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-2-ylmethyl)-3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-(oxan-2-ylmethyl)-3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide
• Synonyms: 3-{[(isoxazol-3-ylmethyl)amino]sulfonyl}-N-(tetrahydro-2H-pyran-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.864367
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.91090024
• LogD (pH = 7.4): 0.9095988
• Log P: 0.9109171
• Molar Refractivity: 95.4758 cm^3
• Polarizability: 36.977222 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: 0.22
• LOG S: -3.46
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 6