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

• ChemBase ID: 502996
• Molecular Formular: C26H27N5O5
• Molecular Mass: 489.52308
• Monoisotopic Mass: 489.20121899
• SMILES: c1(nc(c(o1)C)CNC(=O)C1=NN(C(=O)CC1)C)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)C1=NN(C(=O)CC1)C)CCOc1ccccc1
• InChI: InChI=1S/C26H27N5O5/c1-17-22(16-27-25(34)21-12-13-24(33)31(2)30-21)29-26(36-17)19-10-6-7-11-20(19)28-23(32)14-15-35-18-8-4-3-5-9-18/h3-11H,12-16H2,1-2H3,(H,27,34)(H,28,32)
• InChIKey: CLFQXDPKIFKKOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.362468
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1414955
• LogD (pH = 7.4): 2.1414943
• Log P: 2.1414988
• Molar Refractivity: 143.3535 cm^3
• Polarizability: 50.680923 Å^3
• Polar Surface Area: 126.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.79
• LOG S: -6.96
• Polar Surface Area: 126.13 Å^2
• Rotatable Bonds: 9