2-methanesulfonyl-N-[2-methyl-1-(pyridin-2-yl)propyl]acetamide

• ChemBase编号: 515961
• 分子式: C12H18N2O3S
• 平均质量: 270.34792
• 单一同位素质量: 270.10381345
• SMILES: S(=O)(=O)(CC(=O)NC(c1ncccc1)C(C)C)C
• Canonical SMILES: O=C(CS(=O)(=O)C)NC(c1ccccn1)C(C)C
• InChI: InChI=1S/C12H18N2O3S/c1-9(2)12(10-6-4-5-7-13-10)14-11(15)8-18(3,16)17/h4-7,9,12H,8H2,1-3H3,(H,14,15)
• InChIKey: NMJGFQBKWKIQFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-N-[2-methyl-1-(pyridin-2-yl)propyl]acetamide
• IUPAC传统名: 2-methanesulfonyl-N-[2-methyl-1-(pyridin-2-yl)propyl]acetamide
• 别名: N-(2-methyl-1-pyridin-2-ylpropyl)-2-(methylsulfonyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.580666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0802355
• LogD (pH = 7.4): 0.06695624
• Log P: 0.094844714
• 摩尔折射率: 68.5105 cm^3
• 极化性: 27.732285 Å^3
• 极化表面积: 76.13 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: 1
• Log P: -0.34
• LOG S: -1.94
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 5