2-(azepan-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase ID: 860947
• Molecular Formular: C12H21N5OS
• Molecular Mass: 283.39304
• Monoisotopic Mass: 283.14668132
• SMILES: n1[nH]c(cn1)SCCNC(=O)CN1CCCCCC1
• Canonical SMILES: O=C(CN1CCCCCC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C12H21N5OS/c18-11(10-17-6-3-1-2-4-7-17)13-5-8-19-12-9-14-16-15-12/h9H,1-8,10H2,(H,13,18)(H,14,15,16)
• InChIKey: FZDCURYSVXGWOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-(azepan-1-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• Synonyms: 2-azepan-1-yl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.361772
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.701695
• LogD (pH = 7.4): -0.18882445
• Log P: -0.18328272
• Molar Refractivity: 77.8834 cm^3
• Polarizability: 29.759916 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -2.77
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6