2-(5-acetylthiophen-3-yl)-N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]acetamide

• ChemBase ID: 377086
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: n1nc2c(n1CCCNC(=O)Cc1cc(sc1)C(=O)C)cccc2
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H18N4O2S/c1-12(22)16-9-13(11-24-16)10-17(23)18-7-4-8-21-15-6-3-2-5-14(15)19-20-21/h2-3,5-6,9,11H,4,7-8,10H2,1H3,(H,18,23)
• InChIKey: GRDHTKYTDPJSDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)-N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)-N-[3-(1,2,3-benzotriazol-1-yl)propyl]acetamide
• Synonyms: 2-(5-acetyl-3-thienyl)-N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.728315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8116453
• LogD (pH = 7.4): 1.8116494
• Log P: 1.8116494
• Molar Refractivity: 103.5477 cm^3
• Polarizability: 36.183754 Å^3
• Polar Surface Area: 76.88 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: 1.06
• LOG S: -2.6
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 7