N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}pyridine-3-carboxamide

• ChemBase ID: 860944
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: C(=O)(Nc1c(cccc1C)C)c1c(NC(=O)c2cnccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1NC(=O)c1cccnc1)Nc1c(C)cccc1C
• InChI: InChI=1S/C21H19N3O2/c1-14-7-5-8-15(2)19(14)24-21(26)17-10-3-4-11-18(17)23-20(25)16-9-6-12-22-13-16/h3-13H,1-2H3,(H,23,25)(H,24,26)
• InChIKey: GTZDOWLDWNTTBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}pyridine-3-carboxamide
• Synonyms: N-(2-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.964431
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9622447
• LogD (pH = 7.4): 3.9661245
• Log P: 3.9661858
• Molar Refractivity: 105.0505 cm^3
• Polarizability: 38.178505 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.51
• LOG S: -3.86
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4