[5-({[2-(3,5-dimethylphenoxy)ethyl](methyl)amino}methyl)-2-methoxyphenyl]methanol

• ChemBase编号: 386263
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: c1(c(ccc(c1)CN(CCOc1cc(cc(c1)C)C)C)OC)CO
• Canonical SMILES: OCc1cc(ccc1OC)CN(CCOc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C20H27NO3/c1-15-9-16(2)11-19(10-15)24-8-7-21(3)13-17-5-6-20(23-4)18(12-17)14-22/h5-6,9-12,22H,7-8,13-14H2,1-4H3
• InChIKey: NHUGNXAVJYWNCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[2-(3,5-dimethylphenoxy)ethyl](methyl)amino}methyl)-2-methoxyphenyl]methanol
• IUPAC传统名: [5-({[2-(3,5-dimethylphenoxy)ethyl](methyl)amino}methyl)-2-methoxyphenyl]methanol
• 别名: (5-{[[2-(3,5-dimethylphenoxy)ethyl](methyl)amino]methyl}-2-methoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.675503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7595209
• LogD (pH = 7.4): 2.5050604
• Log P: 3.6605139
• 摩尔折射率: 98.5144 cm^3
• 极化性: 37.998623 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -3.92
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8