2-methanesulfonyl-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]acetamide

• ChemBase编号: 491438
• 分子式: C13H20N2O3S
• 平均质量: 284.3745
• 单一同位素质量: 284.11946351
• SMILES: S(=O)(=O)(CC(=O)N(C(Cc1nccc(c1)C)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)CS(=O)(=O)C)C)C
• InChI: InChI=1S/C13H20N2O3S/c1-10-5-6-14-12(7-10)8-11(2)15(3)13(16)9-19(4,17)18/h5-7,11H,8-9H2,1-4H3
• InChIKey: OFIBAPXEVNFQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-methanesulfonyl-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]acetamide
• 别名: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-2-(methylsulfonyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.551411
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16837658
• LogD (pH = 7.4): -0.0035149565
• Log P: 0.029270466
• 摩尔折射率: 74.0771 cm^3
• 极化性: 29.492083 Å^3
• 极化表面积: 67.34 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: -0.09
• LOG S: -2.26
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 5