N-[4-(4-fluoro-3-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]pyridine-3-carboxamide

• ChemBase ID: 406134
• Molecular Formular: C22H18FN3O3
• Molecular Mass: 391.3950232
• Monoisotopic Mass: 391.13321967
• SMILES: c12NC(=O)CC(c1ccc(NC(=O)c1cnccc1)c2)c1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)C1CC(=O)Nc2c1ccc(c2)NC(=O)c1cccnc1
• InChI: InChI=1S/C22H18FN3O3/c1-29-20-9-13(4-7-18(20)23)17-11-21(27)26-19-10-15(5-6-16(17)19)25-22(28)14-3-2-8-24-12-14/h2-10,12,17H,11H2,1H3,(H,25,28)(H,26,27)
• InChIKey: RVASNYSZBLRASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-fluoro-3-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[4-(4-fluoro-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]pyridine-3-carboxamide
• Synonyms: N-[4-(4-fluoro-3-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.696927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7927418
• LogD (pH = 7.4): 2.796633
• Log P: 2.796685
• Molar Refractivity: 108.8857 cm^3
• Polarizability: 39.81894 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -4.28
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 4