1-benzyl-N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 401312
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NCCC1=CCCCC1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C24H29N3O3/c1-2-25-23(29)20-16-27(15-19-11-7-4-8-12-19)17-21(22(20)28)24(30)26-14-13-18-9-5-3-6-10-18/h4,7-9,11-12,16-17H,2-3,5-6,10,13-15H2,1H3,(H,25,29)(H,26,30)
• InChIKey: DKYJTKJDUHVJGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-ethyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N-[2-(1-cyclohexen-1-yl)ethyl]-N'-ethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.01757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.821352
• LogD (pH = 7.4): 2.8213525
• Log P: 2.8213525
• Molar Refractivity: 119.1317 cm^3
• Polarizability: 44.917366 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -7.09
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7