2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide

• ChemBase ID: 589298
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C18H20N4O2S/c1-12(2)17-21-14(11-25-17)7-8-19-16(23)10-22-18(24)15-6-4-3-5-13(15)9-20-22/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,19,23)
• InChIKey: GKORHGCEBZQTJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• IUPAC Traditional name: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-2-(1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.747469
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.175434
• LogD (pH = 7.4): 2.1766043
• Log P: 2.176619
• Molar Refractivity: 97.518 cm^3
• Polarizability: 36.409313 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -3.01
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 6