N-benzyl-2-(2-{[benzyl(phenyl)carbamoyl]methoxy}phenoxy)-N-phenylacetamide

• ChemBase ID: 158368
• Molecular Formular: C36H32N2O4
• Molecular Mass: 556.65028
• Monoisotopic Mass: 556.23620751
• SMILES: c1ccc(cc1)CN(c1ccccc1)C(=O)COc1ccccc1OCC(=O)N(Cc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N(c1ccccc1)Cc1ccccc1)COc1ccccc1OCC(=O)N(c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C36H32N2O4/c39-35(37(31-19-9-3-10-20-31)25-29-15-5-1-6-16-29)27-41-33-23-13-14-24-34(33)42-28-36(40)38(32-21-11-4-12-22-32)26-30-17-7-2-8-18-30/h1-24H,25-28H2
• InChIKey: PVWNDKPREJPMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(2-{[benzyl(phenyl)carbamoyl]methoxy}phenoxy)-N-phenylacetamide
• IUPAC Traditional name: N-benzyl-2-(2-{[benzyl(phenyl)carbamoyl]methoxy}phenoxy)-N-phenylacetamide
• Synonyms: ETH 157; N,N′-Dibenzyl-N,N′-diphenyl-1,2-phenylenedioxydiacetamide; Sodium ionophore II; N,N′-二苄基-N,N′-二苯基-1,2-苯二氧基二乙酰胺; 钠离子载体 II

Database IDs

• CAS Number: 61595-77-5
• EC Number: 262-862-6
• MDL Number: MFCD00042979
• Beilstein Number: 2930077
• PubChem SID: 162252504; 24886287
• PubChem CID: 563154

CALCULATED PROPERTIES

• Acid pKa: 12.33337
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.659552
• LogD (pH = 7.4): 6.659547
• Log P: 6.659552
• Molar Refractivity: 163.1652 cm^3
• Polarizability: 63.526394 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C36H32N2O4

DETAILS

Sigma Aldrich - 71733

General description
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Other Notes
Neutral ionophore for liquid-membrane electrodes of high selectivity for Na+,1,2,3,4.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH