2-[(E)-[(2-hydroxynaphthalen-1-yl)methylidene]amino]-N-[(1R)-1-phenylethyl]benzamide

• ChemBase ID: 288306
• Molecular Formular: C26H22N2O2
• Molecular Mass: 394.46508
• Monoisotopic Mass: 394.16812795
• SMILES: O=C(N[C@@H](c1ccccc1)C)c1ccccc1/N=C/c1c2ccccc2ccc1O
• Canonical SMILES: O=C(c1ccccc1/N=C/c1c(O)ccc2c1cccc2)N[C@@H](c1ccccc1)C
• InChI: InChI=1S/C26H22N2O2/c1-18(19-9-3-2-4-10-19)28-26(30)22-13-7-8-14-24(22)27-17-23-21-12-6-5-11-20(21)15-16-25(23)29/h2-18,29H,1H3,(H,28,30)/b27-17+/t18-/m1/s1
• InChIKey: UXJFDYIHRJGPFS-OVKKOYPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-[(2-hydroxynaphthalen-1-yl)methylidene]amino]-N-[(1R)-1-phenylethyl]benzamide
• IUPAC Traditional name: 2-[(E)-[(2-hydroxynaphthalen-1-yl)methylidene]amino]-N-[(1R)-1-phenylethyl]benzamide
• Synonyms: Sirtinol

Database IDs

• CAS Number: 410536-97-9
• MDL Number: MFCD00810186
• PubChem SID: 180673837
• PubChem CID: 5512210

CALCULATED PROPERTIES

• Acid pKa: 8.646475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.748473
• LogD (pH = 7.4): 5.724998
• Log P: 5.7487826
• Molar Refractivity: 122.8252 cm^3
• Polarizability: 46.75234 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%