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

• ChemBase ID: 568848
• Molecular Formular: C18H15N5O3S
• Molecular Mass: 381.4084
• Monoisotopic Mass: 381.08956037
• SMILES: n1c(noc1CN(Cc1cc2c(nsn2)cc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)nsn2)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H15N5O3S/c1-23(8-11-2-4-13-14(6-11)22-27-21-13)9-17-19-18(20-26-17)12-3-5-15-16(7-12)25-10-24-15/h2-7H,8-10H2,1H3
• InChIKey: HUBLTMMIFKVHOZ-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-benzothiadiazol-5-ylmethyl)methylamine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(2,1,3-benzothiadiazol-5-ylmethyl)methylamine
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.4815912
• LogD (pH = 7.4): 3.6968484
• Log P: 3.7923615
• Molar Refractivity: 110.8168 cm^3
• Polarizability: 39.295753 Å^3
• Polar Surface Area: 86.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.69
• LOG S: -1.51
• Polar Surface Area: 86.4 Å^2
• Rotatable Bonds: 5