1-[(2-methoxyphenyl)methyl]-N3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 619171
• Molecular Formular: C24H29N5O5
• Molecular Mass: 467.51756
• Monoisotopic Mass: 467.21686905
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)NCc1nonc1C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(c1)C(=O)NCc1nonc1C
• InChI: InChI=1S/C24H29N5O5/c1-15(2)9-10-25-23(31)18-13-29(12-17-7-5-6-8-21(17)33-4)14-19(22(18)30)24(32)26-11-20-16(3)27-34-28-20/h5-8,13-15H,9-12H2,1-4H3,(H,25,31)(H,26,32)
• InChIKey: CXICQTUYNAUYDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.810577
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.3686328
• LogD (pH = 7.4): 1.3686316
• Log P: 1.368633
• Molar Refractivity: 127.048 cm^3
• Polarizability: 47.574306 Å^3
• Polar Surface Area: 126.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.01
• LOG S: -5.79
• Polar Surface Area: 128.35 Å^2
• Rotatable Bonds: 8