N-(2,4-dimethylphenyl)-2-{[2-(4-methylbenzenesulfonyl)ethyl]amino}acetamide

• ChemBase编号: 836758
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CCNCC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)CCNCC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C19H24N2O3S/c1-14-4-7-17(8-5-14)25(23,24)11-10-20-13-19(22)21-18-9-6-15(2)12-16(18)3/h4-9,12,20H,10-11,13H2,1-3H3,(H,21,22)
• InChIKey: AZYNIRHQWHVJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-2-{[2-(4-methylbenzenesulfonyl)ethyl]amino}acetamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-2-{[2-(4-methylbenzenesulfonyl)ethyl]amino}acetamide
• 别名: N-(2,4-dimethylphenyl)-2-({2-[(4-methylphenyl)sulfonyl]ethyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 13.959187
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6235397
• LogD (pH = 7.4): 2.929582
• Log P: 3.0538895
• 摩尔折射率: 101.7749 cm^3
• 极化性: 39.440228 Å^3
• 极化表面积: 75.27 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.85
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7