N,8-dimethyl-4-oxo-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 654889
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: c1(c(=O)c2c([nH]c1)c(ccc2)C)C(=O)N(CCOc1c(CC=C)cccc1)C
• Canonical SMILES: C=CCc1ccccc1OCCN(C(=O)c1c[nH]c2c(c1=O)cccc2C)C
• InChI: InChI=1S/C23H24N2O3/c1-4-8-17-10-5-6-12-20(17)28-14-13-25(3)23(27)19-15-24-21-16(2)9-7-11-18(21)22(19)26/h4-7,9-12,15H,1,8,13-14H2,2-3H3,(H,24,26)
• InChIKey: RCMLYAQYFWOIRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,8-dimethyl-4-oxo-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N,8-dimethyl-4-oxo-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}-1H-quinoline-3-carboxamide
• Synonyms: N-[2-(2-allylphenoxy)ethyl]-N,8-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.0365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4324203
• LogD (pH = 7.4): 4.34835
• Log P: 4.4336243
• Molar Refractivity: 112.5893 cm^3
• Polarizability: 41.96178 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -4.31
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 7