N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 789108
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C21H22N4O3/c26-20-13-16(15-5-1-2-6-17(15)24-20)21(27)23-14-19(18-7-3-4-8-22-18)25-9-11-28-12-10-25/h1-8,13,19H,9-12,14H2,(H,23,27)(H,24,26)
• InChIKey: OZMNUWMHFLKCKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.368318
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0092969
• LogD (pH = 7.4): 1.103983
• Log P: 1.105336
• Molar Refractivity: 106.7697 cm^3
• Polarizability: 40.430714 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.19
• LOG S: -1.81
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5