2-[4-(benzylamino)-2-hydroxy-6,7-dimethoxynaphthalen-1-yl]-N-phenylacetamide

• ChemBase ID: 183321
• Molecular Formular: C27H26N2O4
• Molecular Mass: 442.50634
• Monoisotopic Mass: 442.18925732
• SMILES: c12c(c(cc(c1CC(=O)Nc1ccccc1)O)NCc1ccccc1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(NCc3ccccc3)cc(c(c2cc1OC)CC(=O)Nc1ccccc1)O
• InChI: InChI=1S/C27H26N2O4/c1-32-25-13-20-21(14-26(25)33-2)23(28-17-18-9-5-3-6-10-18)16-24(30)22(20)15-27(31)29-19-11-7-4-8-12-19/h3-14,16,28,30H,15,17H2,1-2H3,(H,29,31)
• InChIKey: UTJJADQWFXUGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzylamino)-2-hydroxy-6,7-dimethoxynaphthalen-1-yl]-N-phenylacetamide
• IUPAC Traditional name: 2-[4-(benzylamino)-2-hydroxy-6,7-dimethoxynaphthalen-1-yl]-N-phenylacetamide

Database IDs

• PubChem SID: 164239231
• PubChem CID: 1068977

CALCULATED PROPERTIES

• Acid pKa: 9.3161545
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.611651
• LogD (pH = 7.4): 4.607892
• Log P: 4.6131163
• Molar Refractivity: 131.8068 cm^3
• Polarizability: 50.532806 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds