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

• ChemBase ID: 403361
• 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)NCC(C)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C27H35N3O4/c1-19(2)15-29-27(33)23-18-30(16-21-11-7-8-12-24(21)34-3)17-22(25(23)31)26(32)28-14-13-20-9-5-4-6-10-20/h7-9,11-12,17-19H,4-6,10,13-16H2,1-3H3,(H,28,32)(H,29,33)
• InChIKey: AKJYVKRXSCQWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.931795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5511758
• LogD (pH = 7.4): 3.5511763
• Log P: 3.5511763
• Molar Refractivity: 134.5905 cm^3
• Polarizability: 51.119396 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.96
• LOG S: -7.56
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 8