2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}(thiophen-2-ylmethyl)amino)butan-1-ol

• ChemBase编号: 701649
• 分子式: C20H29NO2S
• 平均质量: 347.51476
• 单一同位素质量: 347.19190017
• SMILES: c1(c(c(c(cc1C)C)CO)C)CN(Cc1sccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1c(C)cc(c(c1C)CO)C)Cc1cccs1)CO
• InChI: InChI=1S/C20H29NO2S/c1-5-17(12-22)21(10-18-7-6-8-24-18)11-19-14(2)9-15(3)20(13-23)16(19)4/h6-9,17,22-23H,5,10-13H2,1-4H3
• InChIKey: CQNYDZWHLDKKHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}(thiophen-2-ylmethyl)amino)butan-1-ol
• IUPAC传统名: 2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}(thiophen-2-ylmethyl)amino)butan-1-ol
• 别名: 2-[[3-(hydroxymethyl)-2,4,6-trimethylbenzyl](2-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 14.787546
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2880045
• LogD (pH = 7.4): 2.7820644
• Log P: 4.573907
• 摩尔折射率: 103.2778 cm^3
• 极化性: 39.513256 Å^3
• 极化表面积: 43.7 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: 2
• Log P: 3.97
• LOG S: -4.12
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 8