5-(4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 591054
• Molecular Formular: C20H22FN5O3
• Molecular Mass: 399.4187832
• Monoisotopic Mass: 399.17066781
• SMILES: c1(nc(c(o1)C)CN1CCN(c2cc(=O)[nH]nc2)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN1CCN(CC1)c1cn[nH]c(=O)c1)C
• InChI: InChI=1S/C20H22FN5O3/c1-13-18(23-20(29-13)16-4-3-15(28-2)10-17(16)21)12-25-5-7-26(8-6-25)14-9-19(27)24-22-11-14/h3-4,9-11H,5-8,12H2,1-2H3,(H,24,27)
• InChIKey: PACLUBMXINULAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2H-pyridazin-3-one
• Synonyms: 5-(4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Polarizability: 40.05641 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.379513
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.18405688
• LogD (pH = 7.4): 1.0745217
• Log P: 1.1829686
• Molar Refractivity: 117.4359 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 1.81
• LOG S: -3.66