2-[2-(benzyloxy)naphthalene-1-carbonyl]-3-phenyloxirane

• ChemBase ID: 83851
• Molecular Formular: C26H20O3
• Molecular Mass: 380.4352
• Monoisotopic Mass: 380.1412445
• SMILES: O1C(C1c1ccccc1)C(=O)c1c2c(ccc1OCc1ccccc1)cccc2
• Canonical SMILES: O=C(c1c(OCc2ccccc2)ccc2c1cccc2)C1OC1c1ccccc1
• InChI: InChI=1S/C26H20O3/c27-24(26-25(29-26)20-12-5-2-6-13-20)23-21-14-8-7-11-19(21)15-16-22(23)28-17-18-9-3-1-4-10-18/h1-16,25-26H,17H2
• InChIKey: HGNVDMRTMKAERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzyloxy)naphthalene-1-carbonyl]-3-phenyloxirane
• IUPAC Traditional name: 2-[2-(benzyloxy)naphthalene-1-carbonyl]-3-phenyloxirane
• Synonyms: [2-(benzyloxy)-1-naphthyl](3-phenyloxiran-2-yl)methanone

Database IDs

• MDL Number: MFCD00180161
• PubChem SID: 162070968
• PubChem CID: 2781017

CALCULATED PROPERTIES

• Acid pKa: 15.141682
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.737722
• LogD (pH = 7.4): 5.737722
• Log P: 5.737722
• Molar Refractivity: 112.4993 cm^3
• Polarizability: 45.151627 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false