(2-methoxy-5-{[methyl({2-[(4-methylphenyl)sulfanyl]ethyl})amino]methyl}phenyl)methanol

• ChemBase编号: 780738
• 分子式: C19H25NO2S
• 平均质量: 331.4723
• 单一同位素质量: 331.16060005
• SMILES: c1(c(ccc(c1)CN(CCSc1ccc(cc1)C)C)OC)CO
• Canonical SMILES: OCc1cc(ccc1OC)CN(CCSc1ccc(cc1)C)C
• InChI: InChI=1S/C19H25NO2S/c1-15-4-7-18(8-5-15)23-11-10-20(2)13-16-6-9-19(22-3)17(12-16)14-21/h4-9,12,21H,10-11,13-14H2,1-3H3
• InChIKey: ATDZRPUXULVABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxy-5-{[methyl({2-[(4-methylphenyl)sulfanyl]ethyl})amino]methyl}phenyl)methanol
• IUPAC传统名: (2-methoxy-5-{[methyl({2-[(4-methylphenyl)sulfanyl]ethyl})amino]methyl}phenyl)methanol
• 别名: {2-methoxy-5-[(methyl{2-[(4-methylphenyl)thio]ethyl}amino)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.675503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.768052
• LogD (pH = 7.4): 2.5125704
• Log P: 3.6732955
• 摩尔折射率: 99.9721 cm^3
• 极化性: 38.61246 Å^3
• 极化表面积: 32.7 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: 1
• Log P: 3.87
• LOG S: -3.91
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8