3-[5-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase编号: 482413
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: s1c(cc(C#CCO)c1)CN(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: OCC#Cc1csc(c1)CN(CCOc1ccc(cc1C)C)C
• InChI: InChI=1S/C19H23NO2S/c1-15-6-7-19(16(2)11-15)22-10-8-20(3)13-18-12-17(14-23-18)5-4-9-21/h6-7,11-12,14,21H,8-10,13H2,1-3H3
• InChIKey: CYCIKKSSHIHHOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0914955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3718171
• LogD (pH = 7.4): 3.1308923
• Log P: 4.2049108
• 摩尔折射率: 94.573 cm^3
• 极化性: 36.703117 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.56
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8