5-(2-chloro-4-fluorophenoxymethyl)-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 784713
• Molecular Formular: C21H19ClFN3O3
• Molecular Mass: 415.8452632
• Monoisotopic Mass: 415.10989738
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCc1cc2c(N(CC2)C)cc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C21H19ClFN3O3/c1-26-7-6-14-8-13(2-4-19(14)26)11-24-21(27)18-10-16(29-25-18)12-28-20-5-3-15(23)9-17(20)22/h2-5,8-10H,6-7,11-12H2,1H3,(H,24,27)
• InChIKey: IQLVAAVWNXXODS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-fluorophenoxymethyl)-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2-chloro-4-fluorophenoxymethyl)-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.210605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8872766
• LogD (pH = 7.4): 3.9036937
• Log P: 3.903913
• Molar Refractivity: 109.4284 cm^3
• Polarizability: 40.202164 Å^3
• Polar Surface Area: 67.6 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: 4.54
• LOG S: -5.72
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6