N3-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-N5-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 759888
• Molecular Formular: C25H26FN3O4S
• Molecular Mass: 483.5550432
• Monoisotopic Mass: 483.16280555
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)NCc1sccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NCc1cccs1
• InChI: InChI=1S/C25H26FN3O4S/c26-18-5-1-4-17(12-18)8-9-27-24(31)21-15-29(14-19-6-2-10-33-19)16-22(23(21)30)25(32)28-13-20-7-3-11-34-20/h1,3-5,7,11-12,15-16,19H,2,6,8-10,13-14H2,(H,27,31)(H,28,32)
• InChIKey: TYQAIGDZJPDKST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712506
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8765323
• LogD (pH = 7.4): 2.8765323
• Log P: 2.8765326
• Molar Refractivity: 127.8387 cm^3
• Polarizability: 48.307686 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -7.7
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 9