N-cyclohexyl-5,6-dimethyl-N-[(2-methylphenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 752515
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)C2CCCCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: Cc1ccccc1CN(C(=O)c1cc(C)c([nH]c1=O)C)C1CCCCC1
• InChI: InChI=1S/C22H28N2O2/c1-15-9-7-8-10-18(15)14-24(19-11-5-4-6-12-19)22(26)20-13-16(2)17(3)23-21(20)25/h7-10,13,19H,4-6,11-12,14H2,1-3H3,(H,23,25)
• InChIKey: NYYOTJBGKWQCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7271113
• LogD (pH = 7.4): 3.7270174
• Log P: 3.7271135
• Molar Refractivity: 106.5043 cm^3
• Polarizability: 40.194458 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.8
• LOG S: -5.01
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 4