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

• ChemBase ID: 842776
• Molecular Formular: C21H20ClN3O3S
• Molecular Mass: 429.9198
• Monoisotopic Mass: 429.0913902
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C21H20ClN3O3S/c1-2-23-20(27)16-12-25(11-14-6-4-3-5-7-14)13-17(19(16)26)21(28)24-10-15-8-9-18(22)29-15/h3-9,12-13H,2,10-11H2,1H3,(H,23,27)(H,24,28)
• InChIKey: ZQOKQKYLZRBSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.213592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1534286
• LogD (pH = 7.4): 3.1534283
• Log P: 3.1534288
• Molar Refractivity: 113.3259 cm^3
• Polarizability: 43.21269 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: 1.79
• LOG S: -7.14
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6