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

• ChemBase ID: 646115
• Molecular Formular: C22H23N3O3S
• Molecular Mass: 409.50132
• Monoisotopic Mass: 409.14601261
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NCc1sccc1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1cccs1
• InChI: InChI=1S/C22H23N3O3S/c1-2-23-21(27)18-14-25(11-10-16-7-4-3-5-8-16)15-19(20(18)26)22(28)24-13-17-9-6-12-29-17/h3-9,12,14-15H,2,10-11,13H2,1H3,(H,23,27)(H,24,28)
• InChIKey: IMFHZHFRKLBIOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.981276
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6720493
• LogD (pH = 7.4): 2.6720493
• Log P: 2.6720495
• Molar Refractivity: 114.1162 cm^3
• Polarizability: 43.021477 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: 1.57
• LOG S: -6.9
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7