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

• ChemBase ID: 424111
• Molecular Formular: C22H22ClN3O3S
• Molecular Mass: 443.94638
• Monoisotopic Mass: 443.10704026
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C22H22ClN3O3S/c1-2-24-21(28)17-13-26(11-10-15-6-4-3-5-7-15)14-18(20(17)27)22(29)25-12-16-8-9-19(23)30-16/h3-9,13-14H,2,10-12H2,1H3,(H,24,28)(H,25,29)
• InChIKey: ZGSJLDGYJKCBSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.266613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4420898
• LogD (pH = 7.4): 3.4420896
• Log P: 3.44209
• Molar Refractivity: 118.0809 cm^3
• Polarizability: 44.974583 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.32
• LOG S: -7.72
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7