1-benzyl-N3-butyl-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 678110
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCC=C
• InChI: InChI=1S/C21H25N3O3/c1-3-5-12-23-21(27)18-15-24(13-16-9-7-6-8-10-16)14-17(19(18)25)20(26)22-11-4-2/h4,6-10,14-15H,2-3,5,11-13H2,1H3,(H,22,26)(H,23,27)
• InChIKey: PYDZVFMNTQKZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-butyl-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-butyl-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• Synonyms: N-allyl-1-benzyl-N'-butyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.968614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4443743
• LogD (pH = 7.4): 2.4443746
• Log P: 2.4443746
• Molar Refractivity: 106.1464 cm^3
• Polarizability: 40.121784 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.25
• LOG S: -5.94
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7