4-(1,2-oxazolidine-2-carbonyl)-N-propylbenzene-1-sulfonamide

• ChemBase ID: 543462
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2OCCC2)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)C(=O)N1CCCO1
• InChI: InChI=1S/C13H18N2O4S/c1-2-8-14-20(17,18)12-6-4-11(5-7-12)13(16)15-9-3-10-19-15/h4-7,14H,2-3,8-10H2,1H3
• InChIKey: CRZMVNYIAXFFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2-oxazolidine-2-carbonyl)-N-propylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(1,2-oxazolidine-2-carbonyl)-N-propylbenzenesulfonamide
• Synonyms: 4-(2-isoxazolidinylcarbonyl)-N-propylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.825183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.019795
• LogD (pH = 7.4): 1.0183706
• Log P: 1.0198132
• Molar Refractivity: 75.5036 cm^3
• Polarizability: 29.517408 Å^3
• Polar Surface Area: 75.71 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: 1.56
• LOG S: -3.76
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4