[(4-methanesulfonylphenyl)methyl][(2-methylphenyl)methyl](2-methylpropyl)amine

• ChemBase编号: 838382
• 分子式: C20H27NO2S
• 平均质量: 345.49888
• 单一同位素质量: 345.17625011
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2c(C)cccc2)CC(C)C)cc1)C
• Canonical SMILES: CC(CN(Cc1ccccc1C)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C20H27NO2S/c1-16(2)13-21(15-19-8-6-5-7-17(19)3)14-18-9-11-20(12-10-18)24(4,22)23/h5-12,16H,13-15H2,1-4H3
• InChIKey: MQQJCFVXVIKTEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl][(2-methylphenyl)methyl](2-methylpropyl)amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl][(2-methylphenyl)methyl](2-methylpropyl)amine
• 别名: 2-methyl-N-(2-methylbenzyl)-N-[4-(methylsulfonyl)benzyl]propan-1-amine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9903313
• LogD (pH = 7.4): 3.7137232
• Log P: 4.237149
• 摩尔折射率: 102.0023 cm^3
• 极化性: 40.251965 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.13
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 7