N3-tert-butyl-1-cyclohexyl-4-oxo-N5-[2-(propan-2-yloxy)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 496068
• Molecular Formular: C22H35N3O4
• Molecular Mass: 405.531
• Monoisotopic Mass: 405.26275662
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCOC(C)C)C(=O)NC(C)(C)C
• Canonical SMILES: CC(OCCNC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)C
• InChI: InChI=1S/C22H35N3O4/c1-15(2)29-12-11-23-20(27)17-13-25(16-9-7-6-8-10-16)14-18(19(17)26)21(28)24-22(3,4)5/h13-16H,6-12H2,1-5H3,(H,23,27)(H,24,28)
• InChIKey: RTKAGFWAYWUEEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-tert-butyl-1-cyclohexyl-4-oxo-N5-[2-(propan-2-yloxy)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-tert-butyl-1-cyclohexyl-N5-(2-isopropoxyethyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-(tert-butyl)-1-cyclohexyl-N'-(2-isopropoxyethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.942717
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.24439
• LogD (pH = 7.4): 2.2443902
• Log P: 2.2443902
• Molar Refractivity: 113.5282 cm^3
• Polarizability: 43.643856 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -6.15
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 7