(2,1,3-benzothiadiazol-4-ylmethyl)(benzyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase ID: 859007
• Molecular Formular: C18H16N4S2
• Molecular Mass: 352.47644
• Monoisotopic Mass: 352.08163853
• SMILES: c12c(CN(Cc3nccs3)Cc3ccccc3)cccc2nsn1
• Canonical SMILES: c1ccc(cc1)CN(Cc1cccc2c1nsn2)Cc1nccs1
• InChI: InChI=1S/C18H16N4S2/c1-2-5-14(6-3-1)11-22(13-17-19-9-10-23-17)12-15-7-4-8-16-18(15)21-24-20-16/h1-10H,11-13H2
• InChIKey: HXMVCFVPHYVSCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzothiadiazol-4-ylmethyl)(benzyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC Traditional name: (2,1,3-benzothiadiazol-4-ylmethyl)(benzyl)(1,3-thiazol-2-ylmethyl)amine
• Synonyms: (2,1,3-benzothiadiazol-4-ylmethyl)benzyl(1,3-thiazol-2-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9018154
• LogD (pH = 7.4): 4.137817
• Log P: 4.239177
• Molar Refractivity: 98.8437 cm^3
• Polarizability: 38.802055 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.59
• LOG S: -3.83
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 6