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

• ChemBase ID: 861996
• Molecular Formular: C22H21F3N4O
• Molecular Mass: 414.4235496
• Monoisotopic Mass: 414.16674597
• SMILES: c1([nH]c2c(c1C)cccc2)CN(Cc1nc(no1)Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cccc2)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H21F3N4O/c1-14-17-8-3-4-9-18(17)26-19(14)12-29(2)13-21-27-20(28-30-21)11-15-6-5-7-16(10-15)22(23,24)25/h3-10,26H,11-13H2,1-2H3
• InChIKey: ZVHZKCYJIPOBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.766619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4194894
• LogD (pH = 7.4): 5.2734346
• Log P: 5.3089185
• Molar Refractivity: 110.4816 cm^3
• Polarizability: 41.33836 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.25
• LOG S: -5.84
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 6