5-chloro-N-[1-(3,5-difluorophenyl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 717343
• Molecular Formular: C16H15ClF2N2O2
• Molecular Mass: 340.7523064
• Monoisotopic Mass: 340.07901185
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NC(c1cc(cc(c1)F)F)C
• Canonical SMILES: Fc1cc(cc(c1)F)C(NC(=O)c1c(=O)[nH]c(c(c1C)Cl)C)C
• InChI: InChI=1S/C16H15ClF2N2O2/c1-7-13(16(23)21-9(3)14(7)17)15(22)20-8(2)10-4-11(18)6-12(19)5-10/h4-6,8H,1-3H3,(H,20,22)(H,21,23)
• InChIKey: MWYBBWBECZHNAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[1-(3,5-difluorophenyl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-[1-(3,5-difluorophenyl)ethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-[1-(3,5-difluorophenyl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.667068
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4012945
• LogD (pH = 7.4): 2.3992467
• Log P: 2.401321
• Molar Refractivity: 85.12 cm^3
• Polarizability: 31.264837 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.0
• LOG S: -3.39
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 3