4-[6-(3-fluoro-4-methoxyphenyl)pyridazin-3-yl]thiomorpholine

• ChemBase ID: 393263
• Molecular Formular: C15H16FN3OS
• Molecular Mass: 305.3704432
• Monoisotopic Mass: 305.09981137
• SMILES: n1nc(c2cc(c(cc2)OC)F)ccc1N1CCSCC1
• Canonical SMILES: COc1ccc(cc1F)c1ccc(nn1)N1CCSCC1
• InChI: InChI=1S/C15H16FN3OS/c1-20-14-4-2-11(10-12(14)16)13-3-5-15(18-17-13)19-6-8-21-9-7-19/h2-5,10H,6-9H2,1H3
• InChIKey: MENHXSLTDVKHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(3-fluoro-4-methoxyphenyl)pyridazin-3-yl]thiomorpholine
• IUPAC Traditional name: 4-[6-(3-fluoro-4-methoxyphenyl)pyridazin-3-yl]thiomorpholine
• Synonyms: 4-[6-(3-fluoro-4-methoxyphenyl)pyridazin-3-yl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8521404
• LogD (pH = 7.4): 2.8575013
• Log P: 2.85757
• Molar Refractivity: 85.3104 cm^3
• Polarizability: 32.49617 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.67
• LOG S: -2.85
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3