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

• ChemBase ID: 641907
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCC1(c2ccccc2)CCCCC1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C21H25ClN2O2/c1-14-17(20(26)24-15(2)18(14)22)19(25)23-13-21(11-7-4-8-12-21)16-9-5-3-6-10-16/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: XRXBRUOEUJSQEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.672984
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.600931
• LogD (pH = 7.4): 3.5989108
• Log P: 3.600957
• Molar Refractivity: 105.8939 cm^3
• Polarizability: 40.257954 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.75
• LOG S: -5.12
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 4