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

• ChemBase ID: 601914
• Molecular Formular: C28H37N3O5
• Molecular Mass: 495.61048
• Monoisotopic Mass: 495.2733213
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1)C(=O)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)c1cn(cc(c1=O)C(=O)NCCC1=CCCCC1)Cc1ccccc1OC
• InChI: InChI=1S/C28H37N3O5/c1-3-36-17-9-15-29-27(33)23-19-31(18-22-12-7-8-13-25(22)35-2)20-24(26(23)32)28(34)30-16-14-21-10-5-4-6-11-21/h7-8,10,12-13,19-20H,3-6,9,11,14-18H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: JPSJAVSZVXIKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.859379
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.676665
• LogD (pH = 7.4): 2.6766653
• Log P: 2.6766655
• Molar Refractivity: 141.5038 cm^3
• Polarizability: 53.65999 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.41
• LOG S: -7.6
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 10