(benzylsulfamoyl)(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase ID: 450917
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: S(=O)(=O)(N(Cc1noc2c1CCCC2)C)NCc1ccccc1
• Canonical SMILES: CN(S(=O)(=O)NCc1ccccc1)Cc1noc2c1CCCC2
• InChI: InChI=1S/C16H21N3O3S/c1-19(12-15-14-9-5-6-10-16(14)22-18-15)23(20,21)17-11-13-7-3-2-4-8-13/h2-4,7-8,17H,5-6,9-12H2,1H3
• InChIKey: QUTXQVCQIPHRFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzylsulfamoyl)(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC Traditional name: (benzylsulfamoyl)(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• Synonyms: N'-benzyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.815418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7910328
• LogD (pH = 7.4): 1.7908878
• Log P: 1.7910357
• Molar Refractivity: 89.1904 cm^3
• Polarizability: 34.766838 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.29
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4