N-[4-(1H-imidazol-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methoxybenzamide

• ChemBase ID: 632388
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c12NC(=O)CC(c1ccc(NC(=O)c1c(OC)cccc1)c2)c1ncc[nH]1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc2c(c1)NC(=O)CC2c1ncc[nH]1
• InChI: InChI=1S/C20H18N4O3/c1-27-17-5-3-2-4-14(17)20(26)23-12-6-7-13-15(19-21-8-9-22-19)11-18(25)24-16(13)10-12/h2-10,15H,11H2,1H3,(H,21,22)(H,23,26)(H,24,25)
• InChIKey: RJTSPDMXTVYSSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-imidazol-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methoxybenzamide
• IUPAC Traditional name: N-[4-(1H-imidazol-2-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-methoxybenzamide
• Synonyms: N-[4-(1H-imidazol-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.539953
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1608783
• LogD (pH = 7.4): 1.839451
• Log P: 1.8747631
• Molar Refractivity: 103.2323 cm^3
• Polarizability: 37.862343 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.32
• LOG S: -2.97
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 4