(5E)-N-benzyl-5-(hydroxyimino)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 253773
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: c1(c(=O)[nH]c2c(c1)/C(=N/O)/CCC2)C(=O)NCc1ccccc1
• Canonical SMILES: O/N=C/1\CCCc2c1cc(C(=O)NCc1ccccc1)c(=O)[nH]2
• InChI: InChI=1S/C17H17N3O3/c21-16(18-10-11-5-2-1-3-6-11)13-9-12-14(19-17(13)22)7-4-8-15(12)20-23/h1-3,5-6,9,23H,4,7-8,10H2,(H,18,21)(H,19,22)/b20-15+
• InChIKey: KZLFHFDODGOXMM-HMMYKYKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-N-benzyl-5-(hydroxyimino)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: (5E)-N-benzyl-5-(hydroxyimino)-2-oxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-benzyl-5-(hydroxyimino)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

Database IDs

• MDL Number: MFCD09388773
• PubChem SID: 164309683
• PubChem CID: 17570937

CALCULATED PROPERTIES

• Acid pKa: 10.40467
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0361394
• LogD (pH = 7.4): 1.0359138
• Log P: 1.0363071
• Molar Refractivity: 87.3899 cm^3
• Polarizability: 32.492607 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.05

Product Information

• Purity: 95%