1-(3-{[(6-hydroxy-6-methylheptan-2-yl)amino]methyl}-2,4,6-trimethylphenyl)ethan-1-one

• ChemBase编号: 778779
• 分子式: C20H33NO2
• 平均质量: 319.48152
• 单一同位素质量: 319.2511293
• SMILES: c1(c(c(cc(c1CNC(CCCC(O)(C)C)C)C)C)C(=O)C)C
• Canonical SMILES: CC(NCc1c(C)cc(c(c1C)C(=O)C)C)CCCC(O)(C)C
• InChI: InChI=1S/C20H33NO2/c1-13-11-14(2)19(17(5)22)16(4)18(13)12-21-15(3)9-8-10-20(6,7)23/h11,15,21,23H,8-10,12H2,1-7H3
• InChIKey: JZIBUDKNUBDIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(6-hydroxy-6-methylheptan-2-yl)amino]methyl}-2,4,6-trimethylphenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[(6-hydroxy-6-methylheptan-2-yl)amino]methyl}-2,4,6-trimethylphenyl)ethanone
• 别名: 1-(3-{[(5-hydroxy-1,5-dimethylhexyl)amino]methyl}-2,4,6-trimethylphenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.418465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8640179
• LogD (pH = 7.4): 1.6693941
• Log P: 4.075022
• 摩尔折射率: 98.7115 cm^3
• 极化性: 38.09189 Å^3
• 极化表面积: 49.33 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: 3.49
• LOG S: -3.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8