ethyl 2-{3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-oxo-3,4-dihydrophthalazin-1-yl}acetate

• ChemBase ID: 82816
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: n1(nc(c2ccccc2c1=O)CC(=O)OCC)Cc1nc(cs1)C(C)(C)C
• Canonical SMILES: CCOC(=O)Cc1nn(Cc2scc(n2)C(C)(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C20H23N3O3S/c1-5-26-18(24)10-15-13-8-6-7-9-14(13)19(25)23(22-15)11-17-21-16(12-27-17)20(2,3)4/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: UTWNEHHTKPSWIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-oxo-3,4-dihydrophthalazin-1-yl}acetate
• IUPAC Traditional name: ethyl 2-{3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-oxophthalazin-1-yl}acetate
• Synonyms: ethyl 2-(3-{[4-(tert-butyl)-1,3-thiazol-2-yl]methyl}-4-oxo-3,4-dihydrophthalazin-1-yl)acetate

Database IDs

• MDL Number: MFCD00099986
• PubChem SID: 162069935
• PubChem CID: 2779140

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.840177
• LogD (pH = 7.4): 3.8409696
• Log P: 3.8409796
• Molar Refractivity: 104.1967 cm^3
• Polarizability: 39.64529 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true