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

• ChemBase编号: 773949
• 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(Cc1c(OCC)cccc1)CC
• Canonical SMILES: CCOc1ccccc1CN(Cc1scc(c1)C#CCO)CC
• InChI: InChI=1S/C19H23NO2S/c1-3-20(13-17-9-5-6-10-19(17)22-4-2)14-18-12-16(15-23-18)8-7-11-21/h5-6,9-10,12,15,21H,3-4,11,13-14H2,1-2H3
• InChIKey: AUVSYRHMINHXHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.355454
• LogD (pH = 7.4): 3.1186464
• Log P: 3.814436
• 摩尔折射率: 94.5114 cm^3
• 极化性: 36.853546 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: 3.18
• LOG S: -3.31
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 9