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

• ChemBase ID: 634385
• Molecular Formular: C21H29N5O4
• Molecular Mass: 415.48606
• Monoisotopic Mass: 415.22195443
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC(C)C)C(=O)NCc1nonc1C
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NCc1nonc1C)C1CCCCC1)C
• InChI: InChI=1S/C21H29N5O4/c1-13(2)9-22-20(28)16-11-26(15-7-5-4-6-8-15)12-17(19(16)27)21(29)23-10-18-14(3)24-30-25-18/h11-13,15H,4-10H2,1-3H3,(H,22,28)(H,23,29)
• InChIKey: CLWRSQSANHWOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.114359
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2344865
• LogD (pH = 7.4): 1.2344861
• Log P: 1.2344868
• Molar Refractivity: 112.3084 cm^3
• Polarizability: 42.11466 Å^3
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.02
• LOG S: -5.62
• Polar Surface Area: 119.12 Å^2
• Rotatable Bonds: 6