2-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-4-phenylphenol

• ChemBase编号: 373000
• 分子式: C19H23NO
• 平均质量: 281.39202
• 单一同位素质量: 281.17796436
• SMILES: c1(cc(ccc1O)c1ccccc1)CN(CC(=C)C)CC
• Canonical SMILES: CCN(Cc1cc(ccc1O)c1ccccc1)CC(=C)C
• InChI: InChI=1S/C19H23NO/c1-4-20(13-15(2)3)14-18-12-17(10-11-19(18)21)16-8-6-5-7-9-16/h5-12,21H,2,4,13-14H2,1,3H3
• InChIKey: GJDTVGQFMNRKPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-4-phenylphenol
• IUPAC传统名: 2-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-4-phenylphenol
• 别名: 3-{[ethyl(2-methyl-2-propen-1-yl)amino]methyl}-4-biphenylol

理论计算性质

JChem

• Acid pKa: 8.196567
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2894205
• LogD (pH = 7.4): 2.705373
• Log P: 3.4495678
• 摩尔折射率: 89.9111 cm^3
• 极化性: 36.21195 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.89
• LOG S: -3.2
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5