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

• ChemBase ID: 520858
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC1=CCCCC1)CC=C
• InChI: InChI=1S/C29H35N3O4/c1-4-17-32(18-5-2)29(35)25-21-31(19-23-13-9-10-14-26(23)36-3)20-24(27(25)33)28(34)30-16-15-22-11-7-6-8-12-22/h4-5,9-11,13-14,20-21H,1-2,6-8,12,15-19H2,3H3,(H,30,34)
• InChIKey: OEXYVOCSNOMSRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-[2-(cyclohex-1-en-1-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-4-oxo-N3,N3-bis(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-[2-(cyclohex-1-en-1-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-4-oxo-N3,N3-bis(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• Synonyms: N,N-diallyl-N'-[2-(1-cyclohexen-1-yl)ethyl]-1-(2-methoxybenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.36575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.993048
• LogD (pH = 7.4): 3.993049
• Log P: 3.993049
• Molar Refractivity: 144.0684 cm^3
• Polarizability: 54.318832 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -6.65
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 11