N-(2-hydroxyethyl)-2-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 388069
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: c1(C(=O)N(C/C=C/c2ccccc2)CCO)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: OCCN(C(=O)c1cc(=O)[nH]c2c1cccc2)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H20N2O3/c24-14-13-23(12-6-9-16-7-2-1-3-8-16)21(26)18-15-20(25)22-19-11-5-4-10-17(18)19/h1-11,15,24H,12-14H2,(H,22,25)/b9-6+
• InChIKey: YSNFZQBTWHCWAV-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-quinoline-4-carboxamide
• Synonyms: N-(2-hydroxyethyl)-2-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.373977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3729253
• LogD (pH = 7.4): 2.3729253
• Log P: 2.3729258
• Molar Refractivity: 104.1175 cm^3
• Polarizability: 38.447746 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.0
• LOG S: -3.45
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 6