5-(azocane-1-carbonyl)-N-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 582020
• Molecular Formular: C25H32ClN3O4
• Molecular Mass: 473.99228
• Monoisotopic Mass: 473.2081342
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)N1CCCCCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C25H32ClN3O4/c1-33-15-14-28-17-21(24(31)27-11-10-19-8-7-9-20(26)16-19)23(30)22(18-28)25(32)29-12-5-3-2-4-6-13-29/h7-9,16-18H,2-6,10-15H2,1H3,(H,27,31)
• InChIKey: XMCRUXBJOLMWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azocane-1-carbonyl)-N-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(azocane-1-carbonyl)-N-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxopyridine-3-carboxamide
• Synonyms: 5-(1-azocanylcarbonyl)-N-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7071295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1981347
• LogD (pH = 7.4): 3.1981356
• Log P: 3.1981356
• Molar Refractivity: 129.9541 cm^3
• Polarizability: 49.58622 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -6.08
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 7