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

• ChemBase ID: 595538
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)Nc1c(C(=O)Nc2c(CC)cccc2)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C22H21N3O3/c1-3-15-8-4-6-10-18(15)24-20(26)16-9-5-7-11-19(16)25-22(28)17-13-12-14(2)23-21(17)27/h4-13H,3H2,1-2H3,(H,23,27)(H,24,26)(H,25,28)
• InChIKey: ROIAGWXKMLUEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.169128
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2903535
• LogD (pH = 7.4): 3.2902882
• Log P: 3.2903545
• Molar Refractivity: 113.3917 cm^3
• Polarizability: 40.626587 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: 2.09
• LOG S: -3.72
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 5