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

• ChemBase ID: 420894
• Molecular Formular: C27H35N3O4
• Molecular Mass: 465.5845
• Monoisotopic Mass: 465.26275662
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC1=CCCCC1)CC
• InChI: InChI=1S/C27H35N3O4/c1-4-30(5-2)27(33)23-19-29(17-21-13-9-10-14-24(21)34-3)18-22(25(23)31)26(32)28-16-15-20-11-7-6-8-12-20/h9-11,13-14,18-19H,4-8,12,15-17H2,1-3H3,(H,28,32)
• InChIKey: BBSXTOQWTMNVIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.35002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2441647
• LogD (pH = 7.4): 3.2441652
• Log P: 3.2441652
• Molar Refractivity: 135.2402 cm^3
• Polarizability: 51.119396 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -6.11
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 7