N-(3-amino-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-N-phenylacetamide

• ChemBase ID: 185253
• Molecular Formular: C18H14N2O3
• Molecular Mass: 306.31536
• Monoisotopic Mass: 306.10044232
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)N)N(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)N(C1=C(N)C(=O)c2c(C1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C18H14N2O3/c1-11(21)20(12-7-3-2-4-8-12)16-15(19)17(22)13-9-5-6-10-14(13)18(16)23/h2-10H,19H2,1H3
• InChIKey: LCEWPYXCCGPGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-N-phenylacetamide
• IUPAC Traditional name: N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-phenylacetamide

Database IDs

• PubChem SID: 164241163
• PubChem CID: 5182455

CALCULATED PROPERTIES

• Acid pKa: 19.548744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8831218
• LogD (pH = 7.4): 0.8831219
• Log P: 0.8831219
• Molar Refractivity: 87.5511 cm^3
• Polarizability: 32.433796 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds