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

• ChemBase编号: 732816
• 分子式: C20H32N2OS
• 平均质量: 348.54588
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-[5-({[2-(azepan-1-yl)ethyl](ethyl)amino}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[5-({[2-(azepan-1-yl)ethyl](ethyl)amino}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[(2-azepan-1-ylethyl)(ethyl)amino]methyl}-2-thienyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43102702
• LogD (pH = 7.4): 1.9557409
• Log P: 4.0339966
• 摩尔折射率: 102.2902 cm^3
• 极化性: 40.290924 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.04
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8