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

• ChemBase编号: 854586
• 分子式: C19H21NO2S
• 平均质量: 327.44054
• 单一同位素质量: 327.12929992
• SMILES: s1c(ccc1C#CCO)CN(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccccc1OC)Cc1ccc(s1)C#CCO
• InChI: InChI=1S/C19H21NO2S/c1-3-12-20(14-16-7-4-5-9-19(16)22-2)15-18-11-10-17(23-18)8-6-13-21/h3-5,7,9-11,21H,1,12-15H2,2H3
• InChIKey: BDJKNFHTRQSIFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)thiophen-2-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)thiophen-2-yl]prop-2-yn-1-ol
• 别名: 3-(5-{[allyl(2-methoxybenzyl)amino]methyl}-2-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.009581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1527362
• LogD (pH = 7.4): 3.7044713
• Log P: 3.9645092
• 摩尔折射率: 93.961 cm^3
• 极化性: 36.624104 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: 2.9
• LOG S: -3.05
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 9