4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-(pyridin-4-yl)quinoline

• ChemBase ID: 525360
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccncc1)N1C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1C(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C21H19N3O/c1-2-16-6-5-13-24(16)21(25)18-14-20(15-9-11-22-12-10-15)23-19-8-4-3-7-17(18)19/h3-12,14,16H,2,13H2,1H3
• InChIKey: XGVFAJNPQAJOCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-(pyridin-4-yl)quinoline
• IUPAC Traditional name: 4-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-2-(pyridin-4-yl)quinoline
• Synonyms: 4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-(4-pyridinyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5205555
• LogD (pH = 7.4): 3.5388448
• Log P: 3.5390842
• Molar Refractivity: 98.7508 cm^3
• Polarizability: 40.01441 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.24
• LOG S: -3.52
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3