4-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]piperazine-2-carboxylic acid

• ChemBase ID: 597399
• Molecular Formular: C16H19N3O5S
• Molecular Mass: 365.40416
• Monoisotopic Mass: 365.10454172
• SMILES: S(=O)(=O)(N1CC(C(=O)O)NCC1)c1cc(c2oc(nc2)C)ccc1C
• Canonical SMILES: OC(=O)C1NCCN(C1)S(=O)(=O)c1cc(ccc1C)c1cnc(o1)C
• InChI: InChI=1S/C16H19N3O5S/c1-10-3-4-12(14-8-18-11(2)24-14)7-15(10)25(22,23)19-6-5-17-13(9-19)16(20)21/h3-4,7-8,13,17H,5-6,9H2,1-2H3,(H,20,21)
• InChIKey: RZEFRJKCESKKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]piperazine-2-carboxylic acid
• Synonyms: 4-{[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl}piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.149722
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0949142
• LogD (pH = 7.4): -2.4177988
• Log P: -2.0904906
• Molar Refractivity: 89.7996 cm^3
• Polarizability: 36.63598 Å^3
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.31
• LOG S: -5.05
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 3