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

• ChemBase编号: 450706
• 分子式: C21H27NO2S
• 平均质量: 357.50958
• 单一同位素质量: 357.17625011
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: CN(Cc1ccc(s1)C#CC(O)(C)C)CCOc1cc(C)ccc1C
• InChI: InChI=1S/C21H27NO2S/c1-16-6-7-17(2)20(14-16)24-13-12-22(5)15-19-9-8-18(25-19)10-11-21(3,4)23/h6-9,14,23H,12-13,15H2,1-5H3
• InChIKey: VTUPYQDXNWIAQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2836308
• LogD (pH = 7.4): 4.052937
• Log P: 5.0345016
• 摩尔折射率: 103.4141 cm^3
• 极化性: 40.399487 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.37
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8