6-(2-hydroxy-3-phenylpropyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 734874
• Molecular Formular: C18H15N3O3
• Molecular Mass: 321.33
• Monoisotopic Mass: 321.11134136
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC(Cc1ccccc1)O
• Canonical SMILES: OC(Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N)Cc1ccccc1
• InChI: InChI=1S/C18H15N3O3/c19-10-13-9-15-16(20-17(13)23)6-7-21(18(15)24)11-14(22)8-12-4-2-1-3-5-12/h1-7,9,14,22H,8,11H2,(H,20,23)
• InChIKey: NJMHZJFPANMFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxy-3-phenylpropyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-(2-hydroxy-3-phenylpropyl)-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-(2-hydroxy-3-phenylpropyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.84052
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40328774
• LogD (pH = 7.4): 0.38978514
• Log P: 0.40346336
• Molar Refractivity: 89.9934 cm^3
• Polarizability: 33.140675 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.21
• LOG S: -2.94
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 4