2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 783293
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: c1c(=O)n(ncc1N1CCN(CCC1)C)C/C=C(/CCC=C(C)C)\C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)C/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C20H32N4O/c1-17(2)7-5-8-18(3)9-12-24-20(25)15-19(16-21-24)23-11-6-10-22(4)13-14-23/h7,9,15-16H,5-6,8,10-14H2,1-4H3/b18-9+
• InChIKey: IAHIJFDGPQGAKC-GIJQJNRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• Synonyms: 2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5-(4-methyl-1,4-diazepan-1-yl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.59942144
• LogD (pH = 7.4): 1.0501099
• Log P: 2.5303662
• Molar Refractivity: 108.3881 cm^3
• Polarizability: 39.98899 Å^3
• Polar Surface Area: 39.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.29
• LOG S: -4.52
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6