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

• ChemBase ID: 361536
• Molecular Formular: C23H30FN3O4
• Molecular Mass: 431.5004032
• Monoisotopic Mass: 431.22203468
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C23H30FN3O4/c1-16(2)9-12-27-14-19(21(28)20(15-27)23(30)26-11-13-31-3)22(29)25-10-8-17-4-6-18(24)7-5-17/h4-7,14-16H,8-13H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: ZYUNHRHVHZPICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.54946
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3845313
• LogD (pH = 7.4): 2.3845315
• Log P: 2.3845315
• Molar Refractivity: 117.5472 cm^3
• Polarizability: 44.44105 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: 1.61
• LOG S: -6.61
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 9