2-[4-(benzyloxy)butyl]-5-(dimethylamino)-2,3-dihydropyridazin-3-one

• ChemBase ID: 351169
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: c1c(=O)n(ncc1N(C)C)CCCCOCc1ccccc1
• Canonical SMILES: CN(c1cnn(c(=O)c1)CCCCOCc1ccccc1)C
• InChI: InChI=1S/C17H23N3O2/c1-19(2)16-12-17(21)20(18-13-16)10-6-7-11-22-14-15-8-4-3-5-9-15/h3-5,8-9,12-13H,6-7,10-11,14H2,1-2H3
• InChIKey: VWAGJWDFXPZJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)butyl]-5-(dimethylamino)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[4-(benzyloxy)butyl]-5-(dimethylamino)pyridazin-3-one
• Synonyms: 2-[4-(benzyloxy)butyl]-5-(dimethylamino)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.857145
• LogD (pH = 7.4): 1.8571464
• Log P: 1.8571464
• Molar Refractivity: 89.7179 cm^3
• Polarizability: 33.373207 Å^3
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.26
• LOG S: -3.33
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8