2,5-dioxo-6-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 654903
• Molecular Formular: C17H11N5O3S
• Molecular Mass: 365.36594
• Monoisotopic Mass: 365.05826024
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1nc(on1)Cc1sccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C17H11N5O3S/c18-8-10-6-12-13(19-16(10)23)3-4-22(17(12)24)9-14-20-15(25-21-14)7-11-2-1-5-26-11/h1-6H,7,9H2,(H,19,23)
• InChIKey: OGHSZIWZJDTAQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-6-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2,5-dioxo-6-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2,5-dioxo-6-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3204117
• LogD (pH = 7.4): 1.3064706
• Log P: 1.320593
• Molar Refractivity: 95.4552 cm^3
• Polarizability: 34.087627 Å^3
• Polar Surface Area: 112.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.46
• LOG S: -3.05
• Polar Surface Area: 117.57 Å^2
• Rotatable Bonds: 4