{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine

• ChemBase ID: 502563
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: n1c(noc1CN(CCc1ncccc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc2c(c1)OCO2)CCc1ccccn1
• InChI: InChI=1S/C18H18N4O3/c1-22(9-7-14-4-2-3-8-19-14)11-17-20-18(21-25-17)13-5-6-15-16(10-13)24-12-23-15/h2-6,8,10H,7,9,11-12H2,1H3
• InChIKey: DFTBHWSIERNQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9392663
• LogD (pH = 7.4): 2.5090666
• Log P: 2.776406
• Molar Refractivity: 102.3547 cm^3
• Polarizability: 35.693913 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.68
• LOG S: -1.65
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 6