2-oxo-N-[2-(quinolin-8-yloxy)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 559255
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCCOc1c2ncccc2ccc1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C21H21N3O3/c25-20(16-13-15-5-1-2-8-17(15)24-21(16)26)23-11-12-27-18-9-3-6-14-7-4-10-22-19(14)18/h3-4,6-7,9-10,13H,1-2,5,8,11-12H2,(H,23,25)(H,24,26)
• InChIKey: CCVKHACVDVELJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-[2-(quinolin-8-yloxy)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: 2-oxo-N-[2-(quinolin-8-yloxy)ethyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: 2-oxo-N-[2-(quinolin-8-yloxy)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.964398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7703794
• LogD (pH = 7.4): 1.7712249
• Log P: 1.7713418
• Molar Refractivity: 102.7359 cm^3
• Polarizability: 40.197876 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -4.04
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 5