3-[5-({[2-(2,6-dimethylphenoxy)ethyl](ethyl)amino}methyl)thiophen-2-yl]prop-2-yn-1-ol

• ChemBase编号: 448193
• 分子式: C20H25NO2S
• 平均质量: 343.483
• 单一同位素质量: 343.16060005
• SMILES: s1c(ccc1C#CCO)CN(CCOc1c(cccc1C)C)CC
• Canonical SMILES: CCN(Cc1ccc(s1)C#CCO)CCOc1c(C)cccc1C
• InChI: InChI=1S/C20H25NO2S/c1-4-21(15-19-11-10-18(24-19)9-6-13-22)12-14-23-20-16(2)7-5-8-17(20)3/h5,7-8,10-11,22H,4,12-15H2,1-3H3
• InChIKey: QVQJEUNPIVKCNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({[2-(2,6-dimethylphenoxy)ethyl](ethyl)amino}methyl)thiophen-2-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({[2-(2,6-dimethylphenoxy)ethyl](ethyl)amino}methyl)thiophen-2-yl]prop-2-yn-1-ol
• 别名: 3-(5-{[[2-(2,6-dimethylphenoxy)ethyl](ethyl)amino]methyl}-2-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.009583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7262988
• LogD (pH = 7.4): 3.4530714
• Log P: 4.694158
• 摩尔折射率: 99.1057 cm^3
• 极化性: 38.557613 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.11
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 9