4-[6-(5-chloro-2-ethoxyphenyl)pyridazin-3-yl]thiomorpholine

• ChemBase ID: 683141
• Molecular Formular: C16H18ClN3OS
• Molecular Mass: 335.85162
• Monoisotopic Mass: 335.08591089
• SMILES: n1nc(c2c(ccc(c2)Cl)OCC)ccc1N1CCSCC1
• Canonical SMILES: CCOc1ccc(cc1c1ccc(nn1)N1CCSCC1)Cl
• InChI: InChI=1S/C16H18ClN3OS/c1-2-21-15-5-3-12(17)11-13(15)14-4-6-16(19-18-14)20-7-9-22-10-8-20/h3-6,11H,2,7-10H2,1H3
• InChIKey: VAQZFAOFMKOMFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(5-chloro-2-ethoxyphenyl)pyridazin-3-yl]thiomorpholine
• IUPAC Traditional name: 4-[6-(5-chloro-2-ethoxyphenyl)pyridazin-3-yl]thiomorpholine
• Synonyms: 4-[6-(5-chloro-2-ethoxyphenyl)pyridazin-3-yl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6730952
• LogD (pH = 7.4): 3.6756876
• Log P: 3.6757207
• Molar Refractivity: 94.6474 cm^3
• Polarizability: 36.549103 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.74
• LOG S: -3.99
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4