2-methyl-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 651980
• Molecular Formular: C15H14N4O2S
• Molecular Mass: 314.36226
• Monoisotopic Mass: 314.08374671
• SMILES: c1(nc(sc1)C)C(=O)NCCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: Cc1scc(n1)C(=O)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C15H14N4O2S/c1-10-18-13(9-22-10)14(20)16-6-7-19-15(21)12-5-3-2-4-11(12)8-17-19/h2-5,8-9H,6-7H2,1H3,(H,16,20)
• InChIKey: BFZIIMKCQQSRLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-[2-(1-oxophthalazin-2-yl)ethyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-methyl-N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.257307
• LogD (pH = 7.4): 1.25731
• Log P: 1.25731
• Molar Refractivity: 84.4154 cm^3
• Polarizability: 30.720564 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -2.25
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 4