2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 710426
• Molecular Formular: C25H29N3O5S
• Molecular Mass: 483.57986
• Monoisotopic Mass: 483.18279204
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)CC)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CCc1c(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)c(=O)cc(n1Cc1ccccc1OC)C
• InChI: InChI=1S/C25H29N3O5S/c1-4-21-24(25(30)27-14-13-18-9-11-20(12-10-18)34(26,31)32)22(29)15-17(2)28(21)16-19-7-5-6-8-23(19)33-3/h5-12,15H,4,13-14,16H2,1-3H3,(H,27,30)(H2,26,31,32)
• InChIKey: JDGNZCCVMHMTEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-ethyl-1-(2-methoxybenzyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223801
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7734034
• LogD (pH = 7.4): 2.772834
• Log P: 2.7734108
• Molar Refractivity: 134.4678 cm^3
• Polarizability: 51.026413 Å^3
• Polar Surface Area: 118.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.31
• LOG S: -4.9
• Polar Surface Area: 120.49 Å^2
• Rotatable Bonds: 7