N-[2-(3,5-dimethylphenoxy)ethyl]-2-methanesulfonyl-N-methylacetamide

• ChemBase编号: 749062
• 分子式: C14H21NO4S
• 平均质量: 299.38584
• 单一同位素质量: 299.11912916
• SMILES: S(=O)(=O)(CC(=O)N(CCOc1cc(cc(c1)C)C)C)C
• Canonical SMILES: Cc1cc(OCCN(C(=O)CS(=O)(=O)C)C)cc(c1)C
• InChI: InChI=1S/C14H21NO4S/c1-11-7-12(2)9-13(8-11)19-6-5-15(3)14(16)10-20(4,17)18/h7-9H,5-6,10H2,1-4H3
• InChIKey: JYHLUMORJRJDOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethylphenoxy)ethyl]-2-methanesulfonyl-N-methylacetamide
• IUPAC传统名: N-[2-(3,5-dimethylphenoxy)ethyl]-2-methanesulfonyl-N-methylacetamide
• 别名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(methylsulfonyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.555039
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9444992
• LogD (pH = 7.4): 0.91554785
• Log P: 0.94488114
• 摩尔折射率: 78.6188 cm^3
• 极化性: 30.996412 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -4.02
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6