N3-tert-butyl-N5-[(4-methoxyphenyl)methyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 602345
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccc(cc1)OC)C(=O)NC(C)(C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C
• InChI: InChI=1S/C22H29N3O4/c1-14(2)25-12-17(19(26)18(13-25)21(28)24-22(3,4)5)20(27)23-11-15-7-9-16(29-6)10-8-15/h7-10,12-14H,11H2,1-6H3,(H,23,27)(H,24,28)
• InChIKey: IYFJMEGCJLTMTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.798777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0588968
• LogD (pH = 7.4): 2.058897
• Log P: 2.0588973
• Molar Refractivity: 112.5463 cm^3
• Polarizability: 42.889576 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -5.79
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 5