5-chloro-N-{2-[(2-ethylphenyl)carbamoyl]phenyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 597453
• Molecular Formular: C21H18ClN3O3
• Molecular Mass: 395.83892
• Monoisotopic Mass: 395.10366913
• SMILES: c1(C(=O)Nc2c(C(=O)Nc3c(CC)cccc3)cccc2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CCc1ccccc1NC(=O)c1ccccc1NC(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C21H18ClN3O3/c1-2-13-7-3-5-9-17(13)24-20(27)15-8-4-6-10-18(15)25-19(26)14-11-16(22)21(28)23-12-14/h3-12H,2H2,1H3,(H,23,28)(H,24,27)(H,25,26)
• InChIKey: NXSAHRAWAOVUGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-{2-[(2-ethylphenyl)carbamoyl]phenyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-{2-[(2-ethylphenyl)carbamoyl]phenyl}-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-(2-{[(2-ethylphenyl)amino]carbonyl}phenyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.739437
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.5968559
• LogD (pH = 7.4): 3.5951214
• Log P: 3.5968783
• Molar Refractivity: 112.2888 cm^3
• Polarizability: 40.642986 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.35
• LOG S: -4.09
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 5