N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 396596
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C16H16N4O3/c1-11(14-7-8-23-18-14)19(2)15(21)10-20-16(22)13-6-4-3-5-12(13)9-17-20/h3-9,11H,10H2,1-2H3
• InChIKey: IVIQHVHZWHOKKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[1-(3-isoxazolyl)ethyl]-N-methyl-2-(1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.556441
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0712124
• LogD (pH = 7.4): 1.0712124
• Log P: 1.0712124
• Molar Refractivity: 84.8007 cm^3
• Polarizability: 31.03778 Å^3
• Polar Surface Area: 79.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.13
• LOG S: -2.68
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 4