N-(4-chloro-2-fluorophenyl)-2-{[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]amino}acetamide

• ChemBase ID: 729295
• Molecular Formular: C18H16ClFN4O2
• Molecular Mass: 374.7966432
• Monoisotopic Mass: 374.09458167
• SMILES: c1(=O)n(ncc2c1cccc2)CCNCC(=O)Nc1c(cc(cc1)Cl)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)Cl)CNCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H16ClFN4O2/c19-13-5-6-16(15(20)9-13)23-17(25)11-21-7-8-24-18(26)14-4-2-1-3-12(14)10-22-24/h1-6,9-10,21H,7-8,11H2,(H,23,25)
• InChIKey: QPQDFGTUOLCABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-fluorophenyl)-2-{[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(4-chloro-2-fluorophenyl)-2-{[2-(1-oxophthalazin-2-yl)ethyl]amino}acetamide
• Synonyms: N-(4-chloro-2-fluorophenyl)-2-{[2-(1-oxophthalazin-2(1H)-yl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.548413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46390432
• LogD (pH = 7.4): 2.1147742
• Log P: 2.5081935
• Molar Refractivity: 99.1817 cm^3
• Polarizability: 36.279045 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.26
• LOG S: -3.01
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6