(2-{[(4-methanesulfonylphenyl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine

• ChemBase编号: 853348
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2c(C)cccc2)CCN(C)C)cc1)C
• Canonical SMILES: CN(CCN(Cc1ccccc1C)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C20H28N2O2S/c1-17-7-5-6-8-19(17)16-22(14-13-21(2)3)15-18-9-11-20(12-10-18)25(4,23)24/h5-12H,13-16H2,1-4H3
• InChIKey: CJFZAWWIVXOODD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(4-methanesulfonylphenyl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(4-methanesulfonylphenyl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine
• 别名: N,N-dimethyl-N'-(2-methylbenzyl)-N'-[4-(methylsulfonyl)benzyl]ethane-1,2-diamine

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): 0.7494635
• LogD (pH = 7.4): 2.4792924
• Log P: 3.01149
• 摩尔折射率: 106.2772 cm^3
• 极化性: 41.77547 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.96
• LOG S: -3.34
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8