4-(morpholine-4-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 692677
• Molecular Formular: C15H17N3O5S
• Molecular Mass: 351.37758
• Monoisotopic Mass: 351.08889166
• SMILES: S(=O)(=O)(NCc1nocc1)c1ccc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1ccon1)N1CCOCC1
• InChI: InChI=1S/C15H17N3O5S/c19-15(18-6-9-22-10-7-18)12-1-3-14(4-2-12)24(20,21)16-11-13-5-8-23-17-13/h1-5,8,16H,6-7,9-11H2
• InChIKey: SFWZUGOJVNHJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholine-4-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(morpholine-4-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
• Synonyms: N-(3-isoxazolylmethyl)-4-(4-morpholinylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.871088
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.05291849
• LogD (pH = 7.4): 0.05163697
• Log P: 0.052935034
• Molar Refractivity: 86.5913 cm^3
• Polarizability: 33.327774 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.26
• LOG S: -2.0
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4