6-[2-(2-chlorophenyl)-2-hydroxyethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 700236
• Molecular Formular: C17H12ClN3O3
• Molecular Mass: 341.74848
• Monoisotopic Mass: 341.05671894
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC(c1c(Cl)cccc1)O
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CC(c1ccccc1Cl)O
• InChI: InChI=1S/C17H12ClN3O3/c18-13-4-2-1-3-11(13)15(22)9-21-6-5-14-12(17(21)24)7-10(8-19)16(23)20-14/h1-7,15,22H,9H2,(H,20,23)
• InChIKey: HNKDJQIYSBLLDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7186712
• LogD (pH = 7.4): 0.70516825
• Log P: 0.7188468
• Molar Refractivity: 90.0432 cm^3
• Polarizability: 33.21521 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: 0.16
• LOG S: -3.4
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 3