sodium 2-(4-{[(3,5-dimethylphenyl)carbamoyl]methyl}phenoxy)-2-methylpropanoate

• ChemBase ID: 313123
• Molecular Formular: C20H22NNaO4
• Molecular Mass: 363.38275
• Monoisotopic Mass: 363.14465247
• SMILES: c1(cc(cc(c1)NC(=O)Cc1ccc(cc1)OC(C(=O)[O-])(C)C)C)C.[Na+]
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)C)Cc1ccc(cc1)OC(C(=O)[O-])(C)C.[Na+]
• InChI: InChI=1S/C20H23NO4.Na/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24;/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24);/q;+1/p-1
• InChIKey: SWDPIHPGORBMFR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(4-{[(3,5-dimethylphenyl)carbamoyl]methyl}phenoxy)-2-methylpropanoate
• IUPAC Traditional name: sodium 2-(4-{[(3,5-dimethylphenyl)carbamoyl]methyl}phenoxy)-2-methylpropanoate
• Synonyms: Efaproxiral sodium

Database IDs

• CAS Number: 170787-99-2

CALCULATED PROPERTIES

• Acid pKa: 3.561702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4616983
• LogD (pH = 7.4): 1.0379568
• Log P: 4.393981
• Molar Refractivity: 108.3174 cm^3
• Polarizability: 36.772526 Å^3
• Polar Surface Area: 78.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: sodium