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

• ChemBase编号: 860381
• 分子式: C19H25NO3S
• 平均质量: 347.4717
• 单一同位素质量: 347.15551467
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2ccc(cc2)C)CCOC)cc1)C
• Canonical SMILES: COCCN(Cc1ccc(cc1)C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H25NO3S/c1-16-4-6-17(7-5-16)14-20(12-13-23-2)15-18-8-10-19(11-9-18)24(3,21)22/h4-11H,12-15H2,1-3H3
• InChIKey: QHZXNNNCPXHRFL-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.7826728
• LogD (pH = 7.4): 2.8771465
• Log P: 2.9458702
• 摩尔折射率: 99.3016 cm^3
• 极化性: 39.08427 Å^3
• 极化表面积: 46.61 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: 2.66
• LOG S: -2.99
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8