2-(2H-1,2,3-benzotriazol-2-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]acetamide

• ChemBase ID: 676115
• Molecular Formular: C14H15N5OS
• Molecular Mass: 301.3668
• Monoisotopic Mass: 301.09973113
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C14H15N5OS/c1-2-10-9-21-14(16-10)7-15-13(20)8-19-17-11-5-3-4-6-12(11)18-19/h3-6,9H,2,7-8H2,1H3,(H,15,20)
• InChIKey: CWFKLFUSQIVVKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]acetamide
• Synonyms: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.713805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6695127
• LogD (pH = 7.4): 1.6696348
• Log P: 1.6696383
• Molar Refractivity: 90.7661 cm^3
• Polarizability: 31.473322 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -4.04
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5