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

• ChemBase ID: 836093
• Molecular Formular: C22H19F2N3O3
• Molecular Mass: 411.4013664
• Monoisotopic Mass: 411.13944792
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NC(Cn1ccc2c1cccc2)C
• Canonical SMILES: CC(Cn1ccc2c1cccc2)NC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C22H19F2N3O3/c1-14(12-27-10-9-15-5-2-3-8-20(15)27)25-22(28)19-11-16(30-26-19)13-29-21-17(23)6-4-7-18(21)24/h2-11,14H,12-13H2,1H3,(H,25,28)
• InChIKey: AXAIJBRZEQXOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.286543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1108985
• LogD (pH = 7.4): 4.1108937
• Log P: 4.1108985
• Molar Refractivity: 106.9802 cm^3
• Polarizability: 40.94077 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.29
• LOG S: -6.72
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 7