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

• ChemBase ID: 522972
• 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)NC1CCCCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C25H32ClN3O4/c1-33-14-13-29-16-21(24(31)27-12-11-18-7-6-8-19(26)15-18)23(30)22(17-29)25(32)28-20-9-4-2-3-5-10-20/h6-8,15-17,20H,2-5,9-14H2,1H3,(H,27,31)(H,28,32)
• InChIKey: WGOZCLLAZLOYMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.518953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4787948
• LogD (pH = 7.4): 3.4787953
• Log P: 3.4787953
• Molar Refractivity: 129.3286 cm^3
• Polarizability: 49.58622 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: 2.51
• LOG S: -7.48
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 8