4-(5-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 407076
• 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(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1ccc(s1)C#CC(O)(C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H27NO2S/c1-17-5-7-18(8-6-17)15-22(13-14-24-4)16-20-10-9-19(25-20)11-12-21(2,3)23/h5-10,23H,13-16H2,1-4H3
• InChIKey: HSMMGETYLNVWOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.922307
• LogD (pH = 7.4): 3.6964307
• Log P: 4.554528
• 摩尔折射率: 103.4768 cm^3
• 极化性: 40.489174 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: 3.46
• LOG S: -3.76
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 9