[2-(7-methyl-1H-indol-3-yl)ethyl]({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase ID: 389670
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: n1c(noc1CNCCc1c2c([nH]c1)c(ccc2)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C21H22N4O/c1-14-6-3-4-8-17(14)21-24-19(26-25-21)13-22-11-10-16-12-23-20-15(2)7-5-9-18(16)20/h3-9,12,22-23H,10-11,13H2,1-2H3
• InChIKey: PDJSJCTYLMEWGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(7-methyl-1H-indol-3-yl)ethyl]({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC Traditional name: [2-(7-methyl-1H-indol-3-yl)ethyl]({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• Synonyms: 2-(7-methyl-1H-indol-3-yl)-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6732495
• LogD (pH = 7.4): 4.398756
• Log P: 4.95834
• Molar Refractivity: 115.1967 cm^3
• Polarizability: 41.065277 Å^3
• Polar Surface Area: 66.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 17.488443

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.75
• LOG S: -3.92
• Polar Surface Area: 66.74 Å^2
• Rotatable Bonds: 6