N-benzyl-2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-sulfonamide

• ChemBase ID: 736983
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: S(=O)(=O)(N1C(c2c(onc2C)C)CCC1)NCc1ccccc1
• Canonical SMILES: Cc1onc(c1C1CCCN1S(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C16H21N3O3S/c1-12-16(13(2)22-18-12)15-9-6-10-19(15)23(20,21)17-11-14-7-4-3-5-8-14/h3-5,7-8,15,17H,6,9-11H2,1-2H3
• InChIKey: SBPCPBNTNZDPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-sulfonamide
• IUPAC Traditional name: N-benzyl-2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-sulfonamide
• Synonyms: N-benzyl-2-(3,5-dimethylisoxazol-4-yl)pyrrolidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.535979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2896686
• LogD (pH = 7.4): 1.2894303
• Log P: 1.289712
• Molar Refractivity: 89.1513 cm^3
• Polarizability: 34.765106 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -2.64
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3