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

• ChemBase ID: 460750
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)NCCC(C)C)ccc1
• Canonical SMILES: CC(CCNC(=O)c1cccc(c1)S(=O)(=O)NCc1ccon1)C
• InChI: InChI=1S/C16H21N3O4S/c1-12(2)6-8-17-16(20)13-4-3-5-15(10-13)24(21,22)18-11-14-7-9-23-19-14/h3-5,7,9-10,12,18H,6,8,11H2,1-2H3,(H,17,20)
• InChIKey: WAKGZCIFJMBIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.86454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6586607
• LogD (pH = 7.4): 1.6573598
• Log P: 1.6586776
• Molar Refractivity: 91.0423 cm^3
• Polarizability: 35.125237 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -3.12
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 7