6-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 621819
• Molecular Formular: C17H13N3O3
• Molecular Mass: 307.30342
• Monoisotopic Mass: 307.09569129
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1ccc(cc1)O
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C17H13N3O3/c18-10-12-9-14-15(19-16(12)22)6-8-20(17(14)23)7-5-11-1-3-13(21)4-2-11/h1-4,6,8-9,21H,5,7H2,(H,19,22)
• InChIKey: SZSHICLQYUSELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.755361
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7300146
• LogD (pH = 7.4): 0.71317583
• Log P: 0.73023295
• Molar Refractivity: 86.0118 cm^3
• Polarizability: 31.289183 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.19
• LOG S: -2.27
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 3