[(4-methanesulfonylphenyl)methyl][(2-methylphenyl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 427222
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2c(C)cccc2)CC=C)cc1)C
• Canonical SMILES: C=CCN(Cc1ccccc1C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H23NO2S/c1-4-13-20(15-18-8-6-5-7-16(18)2)14-17-9-11-19(12-10-17)23(3,21)22/h4-12H,1,13-15H2,2-3H3
• InChIKey: AGKQGKQPCDFLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl][(2-methylphenyl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl][(2-methylphenyl)methyl]prop-2-en-1-ylamine
• 别名: N-(2-methylbenzyl)-N-[4-(methylsulfonyl)benzyl]prop-2-en-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): 2.6194913
• LogD (pH = 7.4): 3.6641045
• Log P: 3.7240953
• 摩尔折射率: 97.4208 cm^3
• 极化性: 38.16977 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: 3.33
• LOG S: -3.44
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 7