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

• ChemBase ID: 413304
• Molecular Formular: C15H17N5OS2
• Molecular Mass: 347.45838
• Monoisotopic Mass: 347.08745219
• SMILES: n1nc2c(n1CCNC(=O)Cc1nc(sc1)SCC)cccc2
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C15H17N5OS2/c1-2-22-15-17-11(10-23-15)9-14(21)16-7-8-20-13-6-4-3-5-12(13)18-19-20/h3-6,10H,2,7-9H2,1H3,(H,16,21)
• InChIKey: YHQSDXONQJJZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.890336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.89128
• LogD (pH = 7.4): 2.891301
• Log P: 2.8913012
• Molar Refractivity: 103.256 cm^3
• Polarizability: 36.475136 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -3.57
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7