{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(2,1,3-benzoxadiazol-5-ylmethyl)methylamine

• ChemBase ID: 672965
• Molecular Formular: C18H15N5O4
• Molecular Mass: 365.3428
• Monoisotopic Mass: 365.11240399
• SMILES: n1c(noc1CN(Cc1cc2c(non2)cc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)non2)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H15N5O4/c1-23(8-11-2-4-13-14(6-11)21-27-20-13)9-17-19-18(22-26-17)12-3-5-15-16(7-12)25-10-24-15/h2-7H,8-10H2,1H3
• InChIKey: SNOWZKHXGBEPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(2,1,3-benzoxadiazol-5-ylmethyl)methylamine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(2,1,3-benzoxadiazol-5-ylmethyl)methylamine
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.9190542
• LogD (pH = 7.4): 3.0958855
• Log P: 3.1818242
• Molar Refractivity: 106.4112 cm^3
• Polarizability: 37.479164 Å^3
• Polar Surface Area: 99.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 2.47
• LOG S: -0.73
• Polar Surface Area: 99.54 Å^2
• Rotatable Bonds: 5