N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 480953
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N4O2/c1-2-16-19-9-11-22(16)10-5-8-20-18(24)14-12-17(23)21-15-7-4-3-6-13(14)15/h3-4,6-7,9,11-12H,2,5,8,10H2,1H3,(H,20,24)(H,21,23)
• InChIKey: ZYXSJFFOYVWNEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[3-(2-ethylimidazol-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.372382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3009774
• LogD (pH = 7.4): 1.0974247
• Log P: 1.2954502
• Molar Refractivity: 93.8708 cm^3
• Polarizability: 34.735535 Å^3
• Polar Surface Area: 76.02 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: 0.79
• LOG S: -2.24
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 6