[(4-methanesulfonylphenyl)methyl](methyl){2-[2-(prop-2-en-1-yl)phenoxy]ethyl}amine

• ChemBase编号: 576736
• 分子式: C20H25NO3S
• 平均质量: 359.4824
• 单一同位素质量: 359.15551467
• SMILES: S(=O)(=O)(c1ccc(CN(CCOc2c(CC=C)cccc2)C)cc1)C
• Canonical SMILES: C=CCc1ccccc1OCCN(Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C20H25NO3S/c1-4-7-18-8-5-6-9-20(18)24-15-14-21(2)16-17-10-12-19(13-11-17)25(3,22)23/h4-6,8-13H,1,7,14-16H2,2-3H3
• InChIKey: AMUFYUFTCYYASW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl](methyl){2-[2-(prop-2-en-1-yl)phenoxy]ethyl}amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](methyl){2-[2-(prop-2-en-1-yl)phenoxy]ethyl}amine
• 别名: 2-(2-allylphenoxy)-N-methyl-N-[4-(methylsulfonyl)benzyl]ethanamine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.207178
• LogD (pH = 7.4): 3.406096
• Log P: 3.4975715
• 摩尔折射率: 103.4438 cm^3
• 极化性: 40.751045 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.76
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 9