2-oxo-N-(thiophen-3-ylmethyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 696951
• Molecular Formular: C15H16N2O2S
• Molecular Mass: 288.36474
• Monoisotopic Mass: 288.09324876
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCc1cscc1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NCc1cscc1
• InChI: InChI=1S/C15H16N2O2S/c18-14(16-8-10-5-6-20-9-10)12-7-11-3-1-2-4-13(11)17-15(12)19/h5-7,9H,1-4,8H2,(H,16,18)(H,17,19)
• InChIKey: UEFQZIJKPUEHGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-(thiophen-3-ylmethyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: 2-oxo-N-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: 2-oxo-N-(3-thienylmethyl)-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.964322
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4745512
• LogD (pH = 7.4): 1.4744477
• Log P: 1.4745526
• Molar Refractivity: 79.9808 cm^3
• Polarizability: 29.729504 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.92
• LOG S: -4.86
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 3