[(4-{[6-(2-methoxyphenyl)pyridazin-3-yl]oxy}phenyl)methyl]dimethylamine

• ChemBase ID: 500976
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: n1nc(Oc2ccc(CN(C)C)cc2)ccc1c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)Oc1ccc(cc1)CN(C)C
• InChI: InChI=1S/C20H21N3O2/c1-23(2)14-15-8-10-16(11-9-15)25-20-13-12-18(21-22-20)17-6-4-5-7-19(17)24-3/h4-13H,14H2,1-3H3
• InChIKey: XBOQAPWRLGCWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-{[6-(2-methoxyphenyl)pyridazin-3-yl]oxy}phenyl)methyl]dimethylamine
• IUPAC Traditional name: [(4-{[6-(2-methoxyphenyl)pyridazin-3-yl]oxy}phenyl)methyl]dimethylamine
• Synonyms: (4-{[6-(2-methoxyphenyl)pyridazin-3-yl]oxy}benzyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.63982826
• LogD (pH = 7.4): 2.335356
• Log P: 3.6873493
• Molar Refractivity: 100.0888 cm^3
• Polarizability: 39.438423 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.2
• LOG S: -3.37
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 6