2-[4-(2,6-dimethylphenyl)phenoxy]-N-methylacetamide

• ChemBase编号: 725631
• 分子式: C17H19NO2
• 平均质量: 269.33826
• 单一同位素质量: 269.14157885
• SMILES: c1(c2ccc(OCC(=O)NC)cc2)c(cccc1C)C
• Canonical SMILES: CNC(=O)COc1ccc(cc1)c1c(C)cccc1C
• InChI: InChI=1S/C17H19NO2/c1-12-5-4-6-13(2)17(12)14-7-9-15(10-8-14)20-11-16(19)18-3/h4-10H,11H2,1-3H3,(H,18,19)
• InChIKey: DSGFINITQXHINJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-dimethylphenyl)phenoxy]-N-methylacetamide
• IUPAC传统名: 2-[4-(2,6-dimethylphenyl)phenoxy]-N-methylacetamide
• 别名: 2-[(2',6'-dimethylbiphenyl-4-yl)oxy]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.137804
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3843594
• LogD (pH = 7.4): 3.3843594
• Log P: 3.3843594
• 摩尔折射率: 80.5433 cm^3
• 极化性: 32.251587 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.24
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4