2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[3-(pyridin-2-yl)propyl]acetamide

• ChemBase ID: 851192
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCCc1ncccc1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCCc1ccccn1
• InChI: InChI=1S/C19H20N4O2/c1-14-16-9-2-3-10-17(16)19(25)23(22-14)13-18(24)21-12-6-8-15-7-4-5-11-20-15/h2-5,7,9-11H,6,8,12-13H2,1H3,(H,21,24)
• InChIKey: CEKSHRCSFOPPCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[3-(pyridin-2-yl)propyl]acetamide
• IUPAC Traditional name: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[3-(pyridin-2-yl)propyl]acetamide
• Synonyms: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[3-(2-pyridinyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.881556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0199947
• LogD (pH = 7.4): 1.066741
• Log P: 1.0673734
• Molar Refractivity: 95.0844 cm^3
• Polarizability: 35.94233 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -0.76