N-{4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)-1H-indazol-3-yl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 860455
• Molecular Formular: C21H20FN5O3
• Molecular Mass: 409.4136032
• Monoisotopic Mass: 409.15501775
• SMILES: n1(nc(c2c1cccc2OCCN(C)C)NC(=O)c1nocc1)c1cc(F)ccc1
• Canonical SMILES: CN(CCOc1cccc2c1c(NC(=O)c1nocc1)nn2c1cccc(c1)F)C
• InChI: InChI=1S/C21H20FN5O3/c1-26(2)10-12-29-18-8-4-7-17-19(18)20(23-21(28)16-9-11-30-25-16)24-27(17)15-6-3-5-14(22)13-15/h3-9,11,13H,10,12H2,1-2H3,(H,23,24,28)
• InChIKey: XESVZDFJPZNTHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)-1H-indazol-3-yl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)indazol-3-yl}-1,2-oxazole-3-carboxamide
• Synonyms: N-[4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)-1H-indazol-3-yl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505587
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.51232636
• LogD (pH = 7.4): 2.221805
• Log P: 3.2235816
• Molar Refractivity: 112.3631 cm^3
• Polarizability: 42.749416 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.09
• LOG S: -3.97
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7