2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 851988
• Molecular Formular: C18H20FN3O4
• Molecular Mass: 361.3675032
• Monoisotopic Mass: 361.14378436
• SMILES: n1(CC(=O)N(Cc2ccc(F)cc2)CC2OCCC2)[nH]c(=O)ccc1=O
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)Cn1[nH]c(=O)ccc1=O)CC1CCCO1
• InChI: InChI=1S/C18H20FN3O4/c19-14-5-3-13(4-6-14)10-21(11-15-2-1-9-26-15)18(25)12-22-17(24)8-7-16(23)20-22/h3-8,15H,1-2,9-12H2,(H,20,23)
• InChIKey: BEVTVBUWOQUTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-(4-fluorobenzyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.14563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41386366
• LogD (pH = 7.4): 0.41318193
• Log P: 0.41387236
• Molar Refractivity: 92.332 cm^3
• Polarizability: 34.82454 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.89
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 6