6-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)-2-methylheptan-2-ol

• ChemBase编号: 444288
• 分子式: C19H33NO2
• 平均质量: 307.47082
• 单一同位素质量: 307.2511293
• SMILES: c1(c(c(cc(c1CO)C)C)CNC(CCCC(O)(C)C)C)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNC(CCCC(O)(C)C)C)C
• InChI: InChI=1S/C19H33NO2/c1-13-10-14(2)18(12-21)16(4)17(13)11-20-15(3)8-7-9-19(5,6)22/h10,15,20-22H,7-9,11-12H2,1-6H3
• InChIKey: FTONZKWGRJWDKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)-2-methylheptan-2-ol
• IUPAC传统名: 6-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)-2-methylheptan-2-ol
• 别名: 6-{[3-(hydroxymethyl)-2,4,6-trimethylbenzyl]amino}-2-methyl-2-heptanol

理论计算性质

JChem

• Acid pKa: 15.066615
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5261172
• LogD (pH = 7.4): 1.1491455
• Log P: 3.7500248
• 摩尔折射率: 95.1246 cm^3
• 极化性: 36.811413 Å^3
• 极化表面积: 52.49 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: 3
• Log P: 2.96
• LOG S: -2.97
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 8