2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}acetamide

• ChemBase ID: 722936
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H22N4O3/c1-12(2)8-15-9-14(22-26-15)10-20-18(24)11-23-19(25)17-7-5-4-6-16(17)13(3)21-23/h4-7,9,12H,8,10-11H2,1-3H3,(H,20,24)
• InChIKey: TXNYMVWKTNZWAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4-methyl-1-oxophthalazin-2-yl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}acetamide
• Synonyms: N-[(5-isobutyl-3-isoxazolyl)methyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.964071
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5775877
• LogD (pH = 7.4): 1.5775877
• Log P: 1.5775888
• Molar Refractivity: 98.0522 cm^3
• Polarizability: 36.459297 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.97
• LOG S: -2.61
• Polar Surface Area: 90.02 Å^2
• Rotatable Bonds: 6