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

• ChemBase ID: 493378
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CCCn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C20H19N3O3/c1-2-26-16-7-5-14(6-8-16)4-3-10-23-11-9-18-17(20(23)25)12-15(13-21)19(24)22-18/h5-9,11-12H,2-4,10H2,1H3,(H,22,24)
• InChIKey: AQQYBJGGKOTDKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.677328
• LogD (pH = 7.4): 1.6638272
• Log P: 1.6775037
• Molar Refractivity: 99.8437 cm^3
• Polarizability: 36.870464 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -3.23
• Polar Surface Area: 87.88 Å^2
• Rotatable Bonds: 6