N-{3-[(2,6-dimethylphenyl)carbamoyl]phenyl}-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 764497
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)Nc1cc(C(=O)Nc2c(cccc2C)C)ccc1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)Nc1cccc(c1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C25H27N3O3/c1-6-21-17(4)13-20(25(31)28(21)5)24(30)26-19-12-8-11-18(14-19)23(29)27-22-15(2)9-7-10-16(22)3/h7-14H,6H2,1-5H3,(H,26,30)(H,27,29)
• InChIKey: JCIWYOKFYISVMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2,6-dimethylphenyl)carbamoyl]phenyl}-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{3-[(2,6-dimethylphenyl)carbamoyl]phenyl}-6-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide
• Synonyms: N-(3-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.926224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.348767
• LogD (pH = 7.4): 4.348766
• Log P: 4.348767
• Molar Refractivity: 127.5346 cm^3
• Polarizability: 46.0736 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.7
• LOG S: -4.55
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5