2-[2-(3-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 502275
• Molecular Formular: C16H16FN3O3
• Molecular Mass: 317.3149432
• Monoisotopic Mass: 317.11756961
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C16H16FN3O3/c17-13-3-1-2-12(8-13)15(21)11-20-16(22)9-14(10-18-20)19-4-6-23-7-5-19/h1-3,8-10H,4-7,11H2
• InChIKey: AQTFOFYQSJACIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[2-(3-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-yl)pyridazin-3-one
• Synonyms: 2-[2-(3-fluorophenyl)-2-oxoethyl]-5-(4-morpholinyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6525345
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7587502
• LogD (pH = 7.4): 0.75875026
• Log P: 0.75875026
• Molar Refractivity: 83.7444 cm^3
• Polarizability: 30.613144 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.2
• LOG S: -3.0
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4