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

• ChemBase ID: 754074
• 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)NCc1cscc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NCc1cscc1
• InChI: InChI=1S/C25H26FN3O4S/c26-19-4-1-3-17(11-19)6-8-27-24(31)21-14-29(13-20-5-2-9-33-20)15-22(23(21)30)25(32)28-12-18-7-10-34-16-18/h1,3-4,7,10-11,14-16,20H,2,5-6,8-9,12-13H2,(H,27,31)(H,28,32)
• InChIKey: VWSZCOLTMWIGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354078
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7440927
• LogD (pH = 7.4): 2.744093
• Log P: 2.744093
• Molar Refractivity: 128.0546 cm^3
• Polarizability: 48.305126 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: -7.62
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 9