1-benzyl-N3-ethyl-4-oxo-N5-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 701084
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NCc1sccc1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCc1cccs1
• InChI: InChI=1S/C21H21N3O3S/c1-2-22-20(26)17-13-24(12-15-7-4-3-5-8-15)14-18(19(17)25)21(27)23-11-16-9-6-10-28-16/h3-10,13-14H,2,11-12H2,1H3,(H,22,26)(H,23,27)
• InChIKey: PYOGVZSAAQCXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-ethyl-4-oxo-N5-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-ethyl-4-oxo-N5-(thiophen-2-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N-ethyl-4-oxo-N'-(2-thienylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.939184
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.383388
• LogD (pH = 7.4): 2.383388
• Log P: 2.3833883
• Molar Refractivity: 109.3612 cm^3
• Polarizability: 41.256912 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.04
• LOG S: -6.32
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6