N3-[2-(2-fluorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-N5-[1-(thiophen-2-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 417777
• Molecular Formular: C25H28FN3O4S
• Molecular Mass: 485.5709232
• Monoisotopic Mass: 485.17845561
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1c(F)cccc1)C(=O)NC(c1sccc1)CC
• Canonical SMILES: COCCn1cc(C(=O)NCCc2ccccc2F)c(=O)c(c1)C(=O)NC(c1cccs1)CC
• InChI: InChI=1S/C25H28FN3O4S/c1-3-21(22-9-6-14-34-22)28-25(32)19-16-29(12-13-33-2)15-18(23(19)30)24(31)27-11-10-17-7-4-5-8-20(17)26/h4-9,14-16,21H,3,10-13H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: MUULFYJQFAJRFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.914173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.350065
• LogD (pH = 7.4): 3.350064
• Log P: 3.3500652
• Molar Refractivity: 129.5703 cm^3
• Polarizability: 49.023212 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -6.98
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 9