N-[(2-ethoxyphenyl)methyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydroquinoline-2-carboxamide

• ChemBase ID: 865939
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N(Cc1c(OCC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cc(=O)c2c([nH]1)cccc2)Cc1ccccc1OCC
• InChI: InChI=1S/C22H22N2O3/c1-3-13-24(15-16-9-5-8-12-21(16)27-4-2)22(26)19-14-20(25)17-10-6-7-11-18(17)23-19/h3,5-12,14H,1,4,13,15H2,2H3,(H,23,25)
• InChIKey: GWSVJQBYSOLPOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxyphenyl)methyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydroquinoline-2-carboxamide
• IUPAC Traditional name: N-[(2-ethoxyphenyl)methyl]-4-oxo-N-(prop-2-en-1-yl)-1H-quinoline-2-carboxamide
• Synonyms: N-allyl-N-(2-ethoxybenzyl)-4-oxo-1,4-dihydroquinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.260557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8721051
• LogD (pH = 7.4): 3.8197045
• Log P: 3.8728256
• Molar Refractivity: 108.9267 cm^3
• Polarizability: 40.1952 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: 2.35
• LOG S: -3.85
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 7