1-methyl-N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 424892
• Molecular Formular: C24H25N5O5S
• Molecular Mass: 495.5508
• Monoisotopic Mass: 495.15763993
• SMILES: c1(nc(c(o1)C)CNC(=O)C1=NN(C(=O)CC1)C)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C24H25N5O5S/c1-16-21(14-25-23(31)20-12-13-22(30)29(2)27-20)26-24(34-16)18-10-6-7-11-19(18)28-35(32,33)15-17-8-4-3-5-9-17/h3-11,28H,12-15H2,1-2H3,(H,25,31)
• InChIKey: KICCTPCRQNJFGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}-6-oxo-4,5-dihydropyridazine-3-carboxamide
• Synonyms: N-[(2-{2-[(benzylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4406424
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3952867
• LogD (pH = 7.4): 1.1613978
• Log P: 1.3996736
• Molar Refractivity: 139.2486 cm^3
• Polarizability: 50.440353 Å^3
• Polar Surface Area: 133.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.35
• LOG S: -6.18
• Polar Surface Area: 133.97 Å^2
• Rotatable Bonds: 7