(2,4,6-trimethyl-3-{[(5-methylhexan-2-yl)amino]methyl}phenyl)methanol

• ChemBase编号: 759990
• 分子式: C18H31NO
• 平均质量: 277.44484
• 单一同位素质量: 277.24056462
• SMILES: c1(c(c(cc(c1CO)C)C)CNC(CCC(C)C)C)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNC(CCC(C)C)C)C
• InChI: InChI=1S/C18H31NO/c1-12(2)7-8-15(5)19-10-17-13(3)9-14(4)18(11-20)16(17)6/h9,12,15,19-20H,7-8,10-11H2,1-6H3
• InChIKey: FMDIPOYBXYGENJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,4,6-trimethyl-3-{[(5-methylhexan-2-yl)amino]methyl}phenyl)methanol
• IUPAC传统名: (2,4,6-trimethyl-3-{[(5-methylhexan-2-yl)amino]methyl}phenyl)methanol
• 别名: (3-{[(1,4-dimethylpentyl)amino]methyl}-2,4,6-trimethylphenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.066615
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5526768
• LogD (pH = 7.4): 2.1759465
• Log P: 4.776571
• 摩尔折射率: 88.6875 cm^3
• 极化性: 34.379707 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.64
• LOG S: -4.18
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7