2-(2,4-difluorophenoxy)-1-(6-methyl-2-phenyl-1,2-diazinan-1-yl)ethan-1-one

• ChemBase ID: 710607
• Molecular Formular: C19H20F2N2O2
• Molecular Mass: 346.3711064
• Monoisotopic Mass: 346.14928433
• SMILES: N1(N(c2ccccc2)CCCC1C)C(=O)COc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1C(C)CCCN1c1ccccc1
• InChI: InChI=1S/C19H20F2N2O2/c1-14-6-5-11-22(16-7-3-2-4-8-16)23(14)19(24)13-25-18-10-9-15(20)12-17(18)21/h2-4,7-10,12,14H,5-6,11,13H2,1H3
• InChIKey: ZNNJQOWULHZYBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenoxy)-1-(6-methyl-2-phenyl-1,2-diazinan-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(2,4-difluorophenoxy)-1-(6-methyl-2-phenyl-1,2-diazinan-1-yl)ethanone
• Synonyms: 2-[(2,4-difluorophenoxy)acetyl]-3-methyl-1-phenylhexahydropyridazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.733491
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9668314
• LogD (pH = 7.4): 3.9671824
• Log P: 3.967187
• Molar Refractivity: 101.2032 cm^3
• Polarizability: 34.47084 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.01
• LOG S: -4.3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4