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

• ChemBase ID: 513460
• Molecular Formular: C21H16F3N3O3
• Molecular Mass: 415.3652496
• Monoisotopic Mass: 415.11437605
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1noc(c1)COc1c(F)cccc1F)C
• InChI: InChI=1S/C21H16F3N3O3/c1-27(10-14-8-12-7-13(22)5-6-18(12)25-14)21(28)19-9-15(30-26-19)11-29-20-16(23)3-2-4-17(20)24/h2-9,25H,10-11H2,1H3
• InChIKey: WESYJIOMNTXAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.722305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.679779
• LogD (pH = 7.4): 3.679779
• Log P: 3.679779
• Molar Refractivity: 103.1789 cm^3
• Polarizability: 38.857624 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -6.07
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 6