4-[5-({[2-(azepan-1-yl)ethyl](ethyl)amino}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol

• ChemBase ID: 732816
• Molecular Formular: C20H32N2OS
• Molecular Mass: 348.54588
• Monoisotopic Mass: 348.22353465
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(Cc1ccc(s1)C#CC(O)(C)C)CCN1CCCCCC1
• InChI: InChI=1S/C20H32N2OS/c1-4-21(15-16-22-13-7-5-6-8-14-22)17-19-10-9-18(24-19)11-12-20(2,3)23/h9-10,23H,4-8,13-17H2,1-3H3
• InChIKey: JJCFPZTWIJKBAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-({[2-(azepan-1-yl)ethyl](ethyl)amino}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-[5-({[2-(azepan-1-yl)ethyl](ethyl)amino}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol
• Synonyms: 4-(5-{[(2-azepan-1-ylethyl)(ethyl)amino]methyl}-2-thienyl)-2-methylbut-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.649439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43102702
• LogD (pH = 7.4): 1.9557409
• Log P: 4.0339966
• Molar Refractivity: 102.2902 cm^3
• Polarizability: 40.290924 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.88
• LOG S: -4.04
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 8