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

• ChemBase ID: 788595
• Molecular Formular: C24H30ClN3O4
• Molecular Mass: 459.9657
• Monoisotopic Mass: 459.19248414
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)NC1CCCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C24H30ClN3O4/c1-32-13-12-28-15-20(23(30)26-11-10-17-6-5-7-18(25)14-17)22(29)21(16-28)24(31)27-19-8-3-2-4-9-19/h5-7,14-16,19H,2-4,8-13H2,1H3,(H,26,30)(H,27,31)
• InChIKey: DXGJDXQIKSNJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.526293
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0342262
• LogD (pH = 7.4): 3.0342267
• Log P: 3.0342267
• Molar Refractivity: 124.7276 cm^3
• Polarizability: 47.750435 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: 1.95
• LOG S: -7.15
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 8