N-[2-(2-methylpropanesulfonyl)ethyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 499300
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Cn1ncc2c(c1=O)cccc2)C
• InChI: InChI=1S/C16H21N3O4S/c1-12(2)11-24(22,23)8-7-17-15(20)10-19-16(21)14-6-4-3-5-13(14)9-18-19/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,17,20)
• InChIKey: UNIPGLFUBPRHFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methylpropanesulfonyl)ethyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-[2-(2-methylpropanesulfonyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-2-(1-oxophthalazin-2(1H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.722099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18446667
• LogD (pH = 7.4): 0.18446666
• Log P: 0.18446667
• Molar Refractivity: 91.6063 cm^3
• Polarizability: 35.172108 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.02
• LOG S: -3.09
• Polar Surface Area: 98.13 Å^2
• Rotatable Bonds: 7