N-ethyl-6-methoxy-2-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 752696
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: C1(C(=O)N(Cc2ccncc2)CC)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C19H21N3O3/c1-3-22(12-13-6-8-20-9-7-13)19(24)16-11-18(23)21-17-5-4-14(25-2)10-15(16)17/h4-10,16H,3,11-12H2,1-2H3,(H,21,23)
• InChIKey: KEMUCJVGPDHWGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-methoxy-2-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-ethyl-6-methoxy-2-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-ethyl-6-methoxy-2-oxo-N-(4-pyridinylmethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.224319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97610646
• LogD (pH = 7.4): 1.0840906
• Log P: 1.0857103
• Molar Refractivity: 95.7089 cm^3
• Polarizability: 36.106968 Å^3
• Polar Surface Area: 71.53 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -1.06
• Polar Surface Area: 71.53 Å^2