N5-[(2-chlorophenyl)methyl]-1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 644669
• Molecular Formular: C24H30ClN3O3
• Molecular Mass: 443.9663
• Monoisotopic Mass: 443.19756952
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1c(Cl)cccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1Cl)C1CCCC1)C)C
• InChI: InChI=1S/C24H30ClN3O3/c1-16(2)13-27(3)24(31)20-15-28(18-9-5-6-10-18)14-19(22(20)29)23(30)26-12-17-8-4-7-11-21(17)25/h4,7-8,11,14-16,18H,5-6,9-10,12-13H2,1-3H3,(H,26,30)
• InChIKey: QZVOWOHHIUQGRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-[(2-chlorophenyl)methyl]-1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-[(2-chlorophenyl)methyl]-1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N'-(2-chlorobenzyl)-1-cyclopentyl-N-isobutyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.627712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8159509
• LogD (pH = 7.4): 3.8159516
• Log P: 3.8159516
• Molar Refractivity: 122.969 cm^3
• Polarizability: 47.039417 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -6.66
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6