2-(2,4-dimethylbenzenesulfonamido)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase编号: 654295
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)C)NCC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(CNS(=O)(=O)c1ccc(cc1C)C)NCCNc1cccnc1
• InChI: InChI=1S/C17H22N4O3S/c1-13-5-6-16(14(2)10-13)25(23,24)21-12-17(22)20-9-8-19-15-4-3-7-18-11-15/h3-7,10-11,19,21H,8-9,12H2,1-2H3,(H,20,22)
• InChIKey: QTZRYNNBWLXKDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethylbenzenesulfonamido)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(2,4-dimethylbenzenesulfonamido)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-{[(2,4-dimethylphenyl)sulfonyl]amino}-N-[2-(pyridin-3-ylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.583014
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.50484776
• LogD (pH = 7.4): 0.775704
• Log P: 0.78133875
• 摩尔折射率: 98.1244 cm^3
• 极化性: 37.56823 Å^3
• 极化表面积: 100.19 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: 3
• Log P: 2.44
• LOG S: -3.93
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 7