5-(2,6-difluorophenoxymethyl)-N-[3-(1H-indazol-1-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 359470
• Molecular Formular: C21H18F2N4O3
• Molecular Mass: 412.3894264
• Monoisotopic Mass: 412.1346969
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C21H18F2N4O3/c22-16-6-3-7-17(23)20(16)29-13-15-11-18(26-30-15)21(28)24-9-4-10-27-19-8-2-1-5-14(19)12-25-27/h1-3,5-8,11-12H,4,9-10,13H2,(H,24,28)
• InChIKey: KTRJNUFKTZZECJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenoxymethyl)-N-[3-(1H-indazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-difluorophenoxymethyl)-N-[3-(indazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-difluorophenoxy)methyl]-N-[3-(1H-indazol-1-yl)propyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.17979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8785696
• LogD (pH = 7.4): 2.8785768
• Log P: 2.8785832
• Molar Refractivity: 116.6747 cm^3
• Polarizability: 40.088722 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.41
• LOG S: -6.64
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8