(2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase ID: 371976
• Molecular Formular: C15H13N5OS2
• Molecular Mass: 343.42662
• Monoisotopic Mass: 343.05615206
• SMILES: c1(nc(on1)CN(Cc1cc2c(nsn2)cc1)C)c1sccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccs1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H13N5OS2/c1-20(8-10-4-5-11-12(7-10)19-23-18-11)9-14-16-15(17-21-14)13-3-2-6-22-13/h2-7H,8-9H2,1H3
• InChIKey: MIPQRIJOYKDTMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC Traditional name: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• Synonyms: (2,1,3-benzothiadiazol-5-ylmethyl)methyl{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4418902
• LogD (pH = 7.4): 3.6509883
• Log P: 3.7448936
• Molar Refractivity: 101.9398 cm^3
• Polarizability: 35.504734 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.93
• LOG S: -2.19
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 5