N-[2-hydroxy-2-(pyridin-2-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 529430
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCC(c1ncccc1)O
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCC(c1ccccn1)O
• InChI: InChI=1S/C18H18N4O3/c1-12-13-6-2-3-7-14(13)18(25)22(21-12)11-17(24)20-10-16(23)15-8-4-5-9-19-15/h2-9,16,23H,10-11H2,1H3,(H,20,24)
• InChIKey: FKXWGIDCQLXQAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-2-(pyridin-2-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-[2-hydroxy-2-(pyridin-2-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[2-hydroxy-2-(2-pyridinyl)ethyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.388213
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.017137943
• LogD (pH = 7.4): 0.06293453
• Log P: 0.06355378
• Molar Refractivity: 91.6676 cm^3
• Polarizability: 34.74118 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.9
• LOG S: -0.91
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5