ethyl 4-[5-chloro-4-(2,6-dimethylmorpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]benzoate

• ChemBase ID: 86396
• Molecular Formular: C19H22ClN3O4
• Molecular Mass: 391.84868
• Monoisotopic Mass: 391.12988388
• SMILES: n1(c2ccc(cc2)C(=O)OCC)c(=O)c(c(N2CC(C)OC(C2)C)cn1)Cl
• Canonical SMILES: CCOC(=O)c1ccc(cc1)n1ncc(c(c1=O)Cl)N1CC(C)OC(C1)C
• InChI: InChI=1S/C19H22ClN3O4/c1-4-26-19(25)14-5-7-15(8-6-14)23-18(24)17(20)16(9-21-23)22-10-12(2)27-13(3)11-22/h5-9,12-13H,4,10-11H2,1-3H3
• InChIKey: IIUBTURNEUNFCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[5-chloro-4-(2,6-dimethylmorpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]benzoate
• IUPAC Traditional name: ethyl 4-[5-chloro-4-(2,6-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]benzoate
• Synonyms: ethyl 4-[5-chloro-4-(2,6-dimethylmorpholino)-6-oxopyridazin-1(6H)-yl]benzoate

Database IDs

• MDL Number: MFCD02090401
• PubChem SID: 162073512
• PubChem CID: 2798729

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8959997
• LogD (pH = 7.4): 2.896005
• Log P: 2.896005
• Molar Refractivity: 103.8067 cm^3
• Polarizability: 38.96598 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true