N3-methyl-4-oxo-1-(2-phenylethyl)-N5-[1-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 741297
• Molecular Formular: C22H23N3O3S
• Molecular Mass: 409.50132
• Monoisotopic Mass: 409.14601261
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)NC(c1sccc1)C
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C22H23N3O3S/c1-15(19-9-6-12-29-19)24-22(28)18-14-25(11-10-16-7-4-3-5-8-16)13-17(20(18)26)21(27)23-2/h3-9,12-15H,10-11H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: SXVLRFQXVKHFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-methyl-4-oxo-1-(2-phenylethyl)-N5-[1-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-methyl-4-oxo-1-(2-phenylethyl)-N5-[1-(thiophen-2-yl)ethyl]pyridine-3,5-dicarboxamide
• Synonyms: N-methyl-4-oxo-1-(2-phenylethyl)-N'-[1-(2-thienyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.488107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7318163
• LogD (pH = 7.4): 2.7318163
• Log P: 2.7318165
• Molar Refractivity: 113.7864 cm^3
• Polarizability: 43.021397 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: 1.35
• LOG S: -6.52
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7