2-methanesulfonyl-N-methyl-N-[1-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 599707
• 分子式: C11H16N2O3S
• 平均质量: 256.32134
• 单一同位素质量: 256.08816338
• SMILES: S(=O)(=O)(CC(=O)N(C(c1cnccc1)C)C)C
• Canonical SMILES: O=C(N(C(c1cccnc1)C)C)CS(=O)(=O)C
• InChI: InChI=1S/C11H16N2O3S/c1-9(10-5-4-6-12-7-10)13(2)11(14)8-17(3,15)16/h4-7,9H,8H2,1-3H3
• InChIKey: DBYIYWAJCCNTND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-N-methyl-N-[1-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-methanesulfonyl-N-methyl-N-[1-(pyridin-3-yl)ethyl]acetamide
• 别名: N-methyl-2-(methylsulfonyl)-N-(1-pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.536764
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87190473
• LogD (pH = 7.4): -0.8341487
• Log P: -0.80263555
• 摩尔折射率: 64.8587 cm^3
• 极化性: 25.899088 Å^3
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.93
• LOG S: -1.34
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 4