N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 496449
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: CN(C(=O)Cn1ncc2c(c1=O)cccc2)Cc1c(C)noc1C
• InChI: InChI=1S/C17H18N4O3/c1-11-15(12(2)24-19-11)9-20(3)16(22)10-21-17(23)14-7-5-4-6-13(14)8-18-21/h4-8H,9-10H2,1-3H3
• InChIKey: DNENATPHQDKOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-2-(1-oxophthalazin-2(1H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.600814
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.75186527
• LogD (pH = 7.4): 0.7519073
• Log P: 0.7519078
• Molar Refractivity: 90.5702 cm^3
• Polarizability: 32.717354 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: 0.44
• LOG S: -1.96
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 4