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

• ChemBase ID: 351343
• Molecular Formular: C13H14N4O
• Molecular Mass: 242.27646
• Monoisotopic Mass: 242.11676109
• SMILES: n1c(noc1CN(C)C)c1c2c([nH]cc2)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccc2c1cc[nH]2)C
• InChI: InChI=1S/C13H14N4O/c1-17(2)8-12-15-13(16-18-12)10-4-3-5-11-9(10)6-7-14-11/h3-7,14H,8H2,1-2H3
• InChIKey: SMFWTKGNOZNWKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.955037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7523052
• LogD (pH = 7.4): 2.1875892
• Log P: 2.3665416
• Molar Refractivity: 81.0414 cm^3
• Polarizability: 27.991201 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -1.16
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3