1-[(2-methoxyphenyl)methyl]-N3-[(5-methylfuran-2-yl)methyl]-N5-[3-(methylsulfanyl)propyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 696106
• Molecular Formular: C25H29N3O5S
• Molecular Mass: 483.57986
• Monoisotopic Mass: 483.18279204
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCCSC)C(=O)NCc1oc(cc1)C
• Canonical SMILES: CSCCCNC(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C25H29N3O5S/c1-17-9-10-19(33-17)13-27-25(31)21-16-28(14-18-7-4-5-8-22(18)32-2)15-20(23(21)29)24(30)26-11-6-12-34-3/h4-5,7-10,15-16H,6,11-14H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: GGUGIQWNMBHPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]-N3-[(5-methylfuran-2-yl)methyl]-N5-[3-(methylsulfanyl)propyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]-N3-[(5-methylfuran-2-yl)methyl]-N5-[3-(methylsulfanyl)propyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-(2-methoxybenzyl)-N-[(5-methyl-2-furyl)methyl]-N'-[3-(methylthio)propyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0374
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2240717
• LogD (pH = 7.4): 2.224071
• Log P: 2.224072
• Molar Refractivity: 133.5638 cm^3
• Polarizability: 50.50633 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.65
• LOG S: -7.33
• Polar Surface Area: 102.57 Å^2
• Rotatable Bonds: 9