({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine

• ChemBase ID: 833596
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: c1([nH]c2c(c1C)cccc2)CN(Cc1nc(no1)Cc1c(F)cccc1)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cccc2)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C21H21FN4O/c1-14-16-8-4-6-10-18(16)23-19(14)12-26(2)13-21-24-20(25-27-21)11-15-7-3-5-9-17(15)22/h3-10,23H,11-13H2,1-2H3
• InChIKey: SAJGQHWNQUBLRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• IUPAC Traditional name: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• Synonyms: 1-[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.766619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6889656
• LogD (pH = 7.4): 4.542156
• Log P: 4.577565
• Molar Refractivity: 104.7243 cm^3
• Polarizability: 40.044914 Å^3
• Polar Surface Area: 57.95 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: 3.52
• LOG S: -4.62
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 6