4-{[(butan-2-yl)(3-phenylprop-2-yn-1-yl)amino]methyl}-2,6-dimethoxyphenol

• ChemBase编号: 502940
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: c1(c(cc(cc1OC)CN(CC#Cc1ccccc1)C(CC)C)OC)O
• Canonical SMILES: CCC(N(Cc1cc(OC)c(c(c1)OC)O)CC#Cc1ccccc1)C
• InChI: InChI=1S/C22H27NO3/c1-5-17(2)23(13-9-12-18-10-7-6-8-11-18)16-19-14-20(25-3)22(24)21(15-19)26-4/h6-8,10-11,14-15,17,24H,5,13,16H2,1-4H3
• InChIKey: CLXCZZQDYRYWQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(butan-2-yl)(3-phenylprop-2-yn-1-yl)amino]methyl}-2,6-dimethoxyphenol
• IUPAC传统名: 2,6-dimethoxy-4-{[(3-phenylprop-2-yn-1-yl)(sec-butyl)amino]methyl}phenol
• 别名: 4-{[sec-butyl(3-phenylprop-2-yn-1-yl)amino]methyl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.351005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2431898
• LogD (pH = 7.4): 4.0089498
• Log P: 4.5700407
• 摩尔折射率: 103.4439 cm^3
• 极化性: 40.725574 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.21
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 9