2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]acetamide

• ChemBase ID: 724603
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCn1ncc2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H24N4O2/c1-15-8-10-16(11-9-15)19(24(2)3)20(26)22-12-13-25-21(27)18-7-5-4-6-17(18)14-23-25/h4-11,14,19H,12-13H2,1-3H3,(H,22,26)
• InChIKey: DQYCOFFDKCTEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.15015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70102936
• LogD (pH = 7.4): 2.285599
• Log P: 2.576777
• Molar Refractivity: 107.2959 cm^3
• Polarizability: 40.12489 Å^3
• Polar Surface Area: 65.01 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: 2.16
• LOG S: -3.7
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6