1-[6-(2,3-dimethoxyphenyl)pyridazin-3-yl]azepane

• ChemBase ID: 711991
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1nc(c2c(c(OC)ccc2)OC)ccc1N1CCCCCC1
• Canonical SMILES: COc1c(OC)cccc1c1ccc(nn1)N1CCCCCC1
• InChI: InChI=1S/C18H23N3O2/c1-22-16-9-7-8-14(18(16)23-2)15-10-11-17(20-19-15)21-12-5-3-4-6-13-21/h7-11H,3-6,12-13H2,1-2H3
• InChIKey: WGFYEKINOOUVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(2,3-dimethoxyphenyl)pyridazin-3-yl]azepane
• IUPAC Traditional name: 1-[6-(2,3-dimethoxyphenyl)pyridazin-3-yl]azepane
• Synonyms: 1-[6-(2,3-dimethoxyphenyl)pyridazin-3-yl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4882963
• LogD (pH = 7.4): 3.490939
• Log P: 3.4909728
• Molar Refractivity: 92.9401 cm^3
• Polarizability: 36.001293 Å^3
• Polar Surface Area: 47.48 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: 2.75
• LOG S: -3.83
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 4