[(4-methanesulfonylphenyl)methyl](methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 718457
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2n(ccn2)C)C)cc1)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C14H19N3O2S/c1-16(11-14-15-8-9-17(14)2)10-12-4-6-13(7-5-12)20(3,18)19/h4-9H,10-11H2,1-3H3
• InChIKey: DYIJIKNVTIOQQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl](methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-methyl-1-(1-methyl-1H-imidazol-2-yl)-N-[4-(methylsulfonyl)benzyl]methanamine

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): 0.07998741
• LogD (pH = 7.4): 0.6383705
• Log P: 0.65779674
• 摩尔折射率: 80.3954 cm^3
• 极化性: 31.521496 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -0.52
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5